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N10-(Trifluoroacetyl)pteroic acid

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Name

N10-(Trifluoroacetyl)pteroic acid

EINECS
CAS No. 37793-53-6 Density 1.74g/cm3
PSA 155.42000 LogP 2.08250
Solubility Melting Point 270 °C (dec.)(lit.)

Formula C16H11 F3 N6 O4 Boiling Point 650.2°Cat760mmHg
Molecular Weight 408.29 Flash Point 347.1°C
Transport Information Appearance
Safety
Hazard Codes T
Risk Statements 45-20/21/22-36/37/38
Safety Statements 53-22-26-36/37/39-45
WGK Germany 3
Risk Codes 45-20/21/22-36/37/38
Molecular Structure Molecular Structure of 37793-53-6 (Benzoic acid,4-[[(2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl](2,2,2-trifluoroacetyl)amino]-) Hazard Symbols
Synonyms

Benzoicacid, 4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl](trifluoroacetyl)amino]-(9CI);N10-(Trifluoroacetyl)pteroic acid;N10-Trifluoroacetylpteroic acid;

 

N10-(Trifluoroacetyl)pteroic acid Synthetic route

223378-68-5

N10-(trifluoroacetyl)pyrofolic acid

A

37793-53-6

N10-trifluoroacetylpteroic acid

B

2-{4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-pentanedioic acid

Conditions
ConditionsYield
With hydrogenchloride Hydrolysis;A 56%
B 33%
59-30-3

folic acid

37793-53-6

N10-trifluoroacetylpteroic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: tetrahydrofuran / 10.5 h / 0 - 25 °C
1.2: 123 g / ice / tetrahydrofuran / 3 h / 25 °C
2.1: 56 percent / aq. HCl
View Scheme
197151-79-4

pteroyl azide

37793-53-6

N10-trifluoroacetylpteroic acid

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 67 percent / tetramethylguanidine / dimethylsulfoxide / 9 h / 25 °C
2.1: tetrahydrofuran / 10.5 h / 0 - 25 °C
2.2: 123 g / ice / tetrahydrofuran / 3 h / 25 °C
3.1: 56 percent / aq. HCl
View Scheme
119-24-4

pteroic acid

407-25-0

trifluoroacetic anhydride

37793-53-6

N10-trifluoroacetylpteroic acid

Conditions
ConditionsYield
Stage #1: pteroic acid; trifluoroacetic anhydride at 20℃; for 96h;
Stage #2: With trifluoroacetic acid In water for 48.3333h;
at 20℃; for 24h; Inert atmosphere; Darkness;
With trifluoroacetic acid
at 20℃; for 24h; Inert atmosphere; Darkness;
119-24-4

pteroic acid

76-05-1

trifluoroacetic acid

407-25-0

trifluoroacetic anhydride

37793-53-6

N10-trifluoroacetylpteroic acid

Conditions
ConditionsYield
Stage #1: pteroic acid; trifluoroacetic anhydride at 20℃; for 96h; Sealed tube; Inert atmosphere;
Stage #2: trifluoroacetic acid at 20℃; for 48h; Sealed tube; Inert atmosphere;
37793-53-6

N10-trifluoroacetylpteroic acid

2-aminopentanedicarboxylic acid 5-tert-butyl ester 1-methyl ester

C26H28F3N7O7

Conditions
ConditionsYield
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 3h;100%
37793-53-6

N10-trifluoroacetylpteroic acid

6234-01-1

L-glutamic acid 5-tert-butyl 1-methyl ester hydrochloride

(S)-5-tert-butyl 1-methyl 2-(4-{N-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-2,2,2-trifluoroacetamido}benzamido)pentanedioate

Conditions
ConditionsYield
Stage #1: N10-trifluoroacetylpteroic acid; L-glutamic acid 5-tert-butyl 1-methyl ester hydrochloride With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 23℃; for 0.25h; Inert atmosphere;
Stage #2: With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate In dimethyl sulfoxide at 23℃; for 24h; Inert atmosphere;
100%
With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 23℃; Inert atmosphere;
37793-53-6

N10-trifluoroacetylpteroic acid

C17H33N3O7

(S)-methyl 18-(4-(N-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)-2,2,2-trifluoroacetamido)benzamido)-2,2-dimethyl-4,15-dioxo-3,8,11-trioxa-5,14-diazanonadecan-19-oate

Conditions
ConditionsYield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0 - 20℃; for 2.5h; Inert atmosphere;100%
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0 - 20℃; for 2.5h; Inert atmosphere;4.06 g
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 0 - 20℃; for 2.5h; Inert atmosphere;4.06 g
37793-53-6

N10-trifluoroacetylpteroic acid

17083-23-7

2-amino-3-(4-tert-butoxy-phenyl)-propionic acid tert-butyl ester

C33H36F3N7O6

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 23℃; for 2.16667h; Inert atmosphere;96.7%
37793-53-6

N10-trifluoroacetylpteroic acid

1375540-44-5

(S)-tert-butyl 2-amino-5-((3-azidopropyl)amino)-5-oxopentanoate

1375540-45-6

(S)-tert-butyl 2-(4-(N-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)-2,2,2-trifluoroacetamido)benzamido)-5-((3-azidopropyl)amino)-5-oxopentanoate

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 0 - 20℃; for 48h;52%
6066-82-6

1-hydroxy-pyrrolidine-2,5-dione

37793-53-6

N10-trifluoroacetylpteroic acid

2,5-dioxopyrrolidin-1-yl 4-(N-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)-2,2,2-trifluoroacetamido)benzoate

Conditions
ConditionsYield
With dicyclohexyl-carbodiimide at 20℃; for 14h;51%
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dimethyl sulfoxide at 20℃; for 24h;
37793-53-6

N10-trifluoroacetylpteroic acid

C39H57N3O11

C40H56F3N9O12

Conditions
ConditionsYield
Stage #1: C39H57N3O11 With diethylamine In N,N-dimethyl-formamide at 20℃; for 1h;
Stage #2: N10-trifluoroacetylpteroic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h;
50%
37793-53-6

N10-trifluoroacetylpteroic acid

C39H57N3O11

C40H56F3N9O12

Conditions
ConditionsYield
Stage #1: C39H57N3O11 With diethylamine In N,N-dimethyl-formamide at 20℃; for 1h;
Stage #2: N10-trifluoroacetylpteroic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h;
50%

α,γ-bis(L-glutamoyl)-D-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester

37793-53-6

N10-trifluoroacetylpteroic acid

α,γ-bis(L-glutamoyl)-N-[N10-(trifluoroacetyl)pteroyl]-D-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester

Conditions
ConditionsYield
Stage #1: N10-trifluoroacetylpteroic acid With triethylamine; isobutyl chloroformate In N,N-dimethyl-formamide at 20℃; for 1h;
Stage #2: α,γ-bis(L-glutamoyl)-D-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester In tetrahydrofuran; N,N-dimethyl-formamide at 40℃; for 72h;
47%

α,γ-bis(D-glutamoyl)-D-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester

37793-53-6

N10-trifluoroacetylpteroic acid

α,γ-bis(D-glutamoyl)-N-[N10-(trifluoroacetyl)pteroyl]-D-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester

Conditions
ConditionsYield
Stage #1: N10-trifluoroacetylpteroic acid With triethylamine; isobutyl chloroformate In N,N-dimethyl-formamide at 20℃; for 1h;
Stage #2: α,γ-bis(D-glutamoyl)-D-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester In tetrahydrofuran; N,N-dimethyl-formamide at 40℃; for 72h;
42%
37793-53-6

N10-trifluoroacetylpteroic acid

13031-60-2

methyl γ-aminobutyrate hydrochloride

C21H20F3N7O5

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere;40%

α,γ-bis(L-glutamoyl)-L-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester

37793-53-6

N10-trifluoroacetylpteroic acid

α,γ-bis(L-glutamoyl)-N-[N10-(trifluoroacetyl)pteroyl]-L-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester

Conditions
ConditionsYield
Stage #1: N10-trifluoroacetylpteroic acid With triethylamine; isobutyl chloroformate In N,N-dimethyl-formamide at 20℃; for 1h;
Stage #2: α,γ-bis(L-glutamoyl)-L-glutamic acid tetra{2-[3,4-di(hexyloxy)phenyl]ethyl} ester In tetrahydrofuran; N,N-dimethyl-formamide at 40℃; for 72h;
39%
37793-53-6

N10-trifluoroacetylpteroic acid

C21H23N2O3Pol

71989-18-9

Fmoc-Glu(OtBu)-OH

Lys-Glu-N10-(trifluoroacetyl)pteroic acid

Conditions
ConditionsYield
Stage #1: C21H23N2O3Pol With piperidine In N,N-dimethyl-formamide for 0.166667h; not specified;
Stage #2: Fmoc-Glu(OtBu)-OH With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 1h; Inert atmosphere;
Stage #3: N10-trifluoroacetylpteroic acid With chlorotriisopropylsilane; trifluoroacetic acid In water for 0.5h; Inert atmosphere;
39%
37793-53-6

N10-trifluoroacetylpteroic acid

139974-52-0

methyl DL-2-amino-4-(methylsulfonyl)butanoate hydrochloride

115510-52-6

2-{4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-amino]-benzoylamino}-4-methanesulfonyl-butyric acid

Conditions
ConditionsYield
With triethylamine; isobutyl chloroformate 1.) DMSO, RT, 45 min, 2.) 30-35 deg C, 24 h; Yield given. Multistep reaction;
37793-53-6

N10-trifluoroacetylpteroic acid

139895-37-7

methyl DL-2-amino-4-butanoate dihydrochloride

115453-76-4

pteroyl-S-methylhomocysteine sulfoximine

Conditions
ConditionsYield
With triethylamine; isobutyl chloroformate 1.) DMSO, RT, 45 min, 2.) 30-35 deg C, 24 h; Yield given. Multistep reaction;
37793-53-6

N10-trifluoroacetylpteroic acid

139895-38-8

methyl DL-2-amino-4-butanoate dihydrochloride

115453-77-5

pteroyl-S-ethylhomocysteine sulfoximine

Conditions
ConditionsYield
With triethylamine; isobutyl chloroformate 1.) DMSO, RT, 45 min, 2.) 30-35 deg C, 24 h; Yield given. Multistep reaction;
37793-53-6

N10-trifluoroacetylpteroic acid

139895-39-9

methyl DL-2-amino-4-butanoate dihydrochloride

115453-78-6

pteroyl-S-propylhomocysteine sulfoximine

Conditions
ConditionsYield
With triethylamine; isobutyl chloroformate 1.) DMSO, RT, 45 min, 2.) 30-35 deg C, 24 h; Yield given. Multistep reaction;
37793-53-6

N10-trifluoroacetylpteroic acid

139895-40-2

methyl DL-2-amino-4-butanoate dihydrochloride

115453-79-7

pteroyl-S-1-butylhomocysteine sulfoximine

Conditions
ConditionsYield
With triethylamine; isobutyl chloroformate 1.) DMSO, RT, 45 min, 2.) 30-35 deg C, 24 h; Yield given. Multistep reaction;
37793-53-6

N10-trifluoroacetylpteroic acid

173315-21-4

(2S,4S)-4-fluoroglutamic acid α,γ-di-tert-butyl ester

1025903-77-8

(2S,4S)-2-{4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-4-fluoro-pentanedioic acid di-tert-butyl ester

Conditions
ConditionsYield
With benzotriazol-1-ol; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide for 68h; Ambient temperature;
37793-53-6

N10-trifluoroacetylpteroic acid

139112-62-2

DL-3,3-difluoroglutamic acid α,γ-di-tert-butyl ester

2-{4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoylamino}-3,3-difluoro-pentanedioic acid di-tert-butyl ester

Conditions
ConditionsYield
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In N,N-dimethyl-formamide for 72h; Ambient temperature;
37793-53-6

N10-trifluoroacetylpteroic acid

543-27-1

isobutyl chloroformate

115255-07-7

C21H19F3N6O6

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 1h;
With triethylamine In N,N-dimethyl-formamide at 0℃; for 1h;
With triethylamine In N,N-dimethyl-formamide at 20℃; for 0.75h; Inert atmosphere;
37793-53-6

N10-trifluoroacetylpteroic acid

543-27-1

isobutyl chloroformate

4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-(2,2,2-trifluoro-acetyl)-amino]-benzoic acid isobutyl ester

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 1h; Esterification;
37793-53-6

N10-trifluoroacetylpteroic acid

84793-07-7

Fmoc-Glu-OtBu

71989-14-5

Fmoc-(tBu)Asp-OH

Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine

H2N-Ser(p-methoxytrityl)-O-Wang resin

H2N-Ser(p-methoxytrityl)-O-Wang resin

C42H50F3N15O18S

Conditions
ConditionsYield
Multistep reaction;

(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)-amino)-3-((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)amino)propanoic acid

37793-53-6

N10-trifluoroacetylpteroic acid

84793-07-7

Fmoc-Glu-OtBu

71989-14-5

Fmoc-(tBu)Asp-OH

S-Fm-3-thiopropionic acid

S-Fm-3-thiopropionic acid

H-Cys(4-methoxytrityl)-2-chlorotrityl resin

H-Cys(4-methoxytrityl)-2-chlorotrityl resin

926623-18-9

C54H59N13O18S2

Conditions
ConditionsYield
Multistep reaction.;450 mg
37793-53-6

N10-trifluoroacetylpteroic acid

bis{2-[3,4-bis(hexyloxy)phenyl]ethyl} N-[N10-(trifluoroacetyl)pteroyl]-L-glutamate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Et3N / dimethylformamide / 1 h / 20 °C
2: dimethylformamide; tetrahydrofuran / 72 h / 40 °C
View Scheme
Multi-step reaction with 2 steps
1: Et3N / dimethylformamide / 1 h / 20 °C
2: dimethylformamide; tetrahydrofuran / 40 °C
View Scheme
37793-53-6

N10-trifluoroacetylpteroic acid

(5-nitro-2-furyl)methyl Nε-(pteroyllysyl)-N,N-bis(2-chloroethyl)phosphorodiamidate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Et3N / dimethylformamide / 1 h / 0 °C
2: dimethylformamide / 2 h / 0 °C
3: aq. K2CO3 / methanol; tetrahydrofuran / 144 h / 20 °C
View Scheme
37793-53-6

N10-trifluoroacetylpteroic acid

(5-nitro-2-furyl)methyl Nε-(pteroyllysyl)-N,N-bis(2-bromoethyl)phosphorodiamidate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Et3N / dimethylformamide / 1 h / 0 °C
2: dimethylformamide / 2 h / 0 °C
3: 89 percent / aq. K2CO3 / methanol; tetrahydrofuran / 144 h / 20 °C
View Scheme
37793-53-6

N10-trifluoroacetylpteroic acid

324770-56-1

(5-nitro-2-furyl)methyl Nε-(N10-(trifluoroacetyl)pteroyllysyl)-N,N-bis(2-chloroethyl)phosphorodiamidate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Et3N / dimethylformamide / 1 h / 0 °C
2: dimethylformamide / 2 h / 0 °C
View Scheme

N10-(Trifluoroacetyl)pteroic acid Specification

The N10-(Trifluoroacetyl)pteroic acid, with the CAS registry number 37793-53-6, is also known 4-[(2-Amino-4-hydroxypteridin-6-ylmethyl)-(2,2,2-trifluoroacetyl)amino]benzoic acid.It belongs to the product Organic matters.This chemical's molecular formula is C16H11F3N6O4 and molecular weight is 408.2. What's more,Its systematic name is 4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl](trifluoroacetyl)amino}benzoic acid.

Physical properties about N10-(Trifluoroacetyl)pteroic acid are: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.04; (4)ACD/LogD (pH 7.4): -2.51; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.36; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.698; (13)Molar Refractivity: 90.276 cm3; (14)Molar Volume: 234.096 cm3; (15)Surface Tension: 65.5690002441406 dyne/cm; (16)Density: 1.744 g/cm3; (17)Flash Point: 347.051 °C; (18)Enthalpy of Vaporization: 100.711 kJ/mol; (19)Boiling Point: 650.237 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:FC(F)(F)C(=O)N(c1ccc(C(=O)O)cc1)Cc2nc3c(nc2)N/C(=N\C3=O)N;
(2)Std. InChI:InChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);
(3)Std. InChIKey:IJGIHDXKYQLIMA-UHFFFAOYSA-N;

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