CAS No.37793-53-6,N10-(TRIFLUOROACETYL)PTEROIC ACID Suppliers

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Basic Information

CAS No.:

37793-53-6

Name:

N10-(TRIFLUOROACETYL)PTEROIC ACID

Article Data:

Molecular Structure:

Formula:

C16H11 F3 N6 O4

Molecular Weight:

408.296

Synonyms:

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

Density:

1.74g/cm³

Melting Point:

270 °C (dec.)(lit.)

Boiling Point:

650.2°Cat760mmHg

Flash Point:

347.1°C

Hazard Symbols:

Risk Codes:

45-20/21/22-36/37/38

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

PSA:

155.42000

LogP:

2.08250

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

Conditions	Yield
With hydrogenchloride Hydrolysis;	A 56% B 33%

: 59-30-3
folic acid

: 37793-53-6
N10-trifluoroacetylpteroic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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;

...Expand

: 37793-53-6
N10-trifluoroacetylpteroic acid

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

: C26H28F3N7O7

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

Raw Materials

59-30-3

407-25-0

119-24-4

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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 C₁₆H₁₁F₃N₆O₄and 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;