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| CAS No.: | 37793-53-6 | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Name: | N10-(TRIFLUOROACETYL)PTEROIC ACID | ||||||||
| Article Data: | 16 | ||||||||
| Molecular Structure: | |||||||||
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| 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: |
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| Risk Codes: | 45-20/21/22-36/37/38 | ||||||||
| Safety: |
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| PSA: | 155.42000 | ||||||||
| LogP: | 2.08250 | ||||||||
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N10-(trifluoroacetyl)pyrofolic acid
A
- 37793-53-6
N10-trifluoroacetylpteroic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride Hydrolysis; | A 56% B 33% |
- 59-30-3
folic acid
- 37793-53-6
N10-trifluoroacetylpteroic acid
| 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 | 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 |
| 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 | 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; |
- 37793-53-6
N10-trifluoroacetylpteroic acid
| 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
| 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
| 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
| 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 | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 0 - 20℃; for 48h; | 52% |
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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 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;