4-{N-[(2-amino-4-hydroxypteridin-6-yl)methyl]-2,2,2-trifluoroacetamido}benzoic acid

• ChemBase ID: 150197
• Molecular Formular: C16H11F3N6O4
• Molecular Mass: 408.2915496
• Monoisotopic Mass: 408.07938752
• SMILES: c1cc(ccc1C(=O)O)N(Cc1cnc2c(n1)c(nc(n2)N)O)C(=O)C(F)(F)F
• Canonical SMILES: Nc1nc(O)c2c(n1)ncc(n2)CN(C(=O)C(F)(F)F)c1ccc(cc1)C(=O)O
• 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)
• InChIKey: IJGIHDXKYQLIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{N-[(2-amino-4-hydroxypteridin-6-yl)methyl]-2,2,2-trifluoroacetamido}benzoic acid
• IUPAC Traditional name: 4-{N-[(2-amino-4-hydroxypteridin-6-yl)methyl]-2,2,2-trifluoroacetamido}benzoic acid
• Synonyms: N10-(Trifluoroacetyl)pteroic acid; N10-(三氟乙酰基)蝶酸

Database IDs

• CAS Number: 37793-53-6
• MDL Number: MFCD00006707
• PubChem SID: 24888548; 162244358
• PubChem CID: 4519673

CALCULATED PROPERTIES

• Acid pKa: 4.1382804
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.14038992
• LogD (pH = 7.4): -1.5497763
• Log P: 1.2916148
• Molar Refractivity: 92.964 cm^3
• Polarizability: 33.619057 Å^3
• Polar Surface Area: 155.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-20/21/22-36/37/38
• Safety Statements: 53-22-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H11F3N6O4

DETAILS

Sigma Aldrich - 861545

Other Notes
Remainder DMF
Packaging
25 mg in glass bottle