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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
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 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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