2-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzoic acid

• ChemBase ID: 30083
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: n12c(ncn2)nc(cc1Nc1c(C(=O)O)cccc1)C
• Canonical SMILES: Cc1cc(Nc2ccccc2C(=O)O)n2c(n1)ncn2
• InChI: InChI=1S/C13H11N5O2/c1-8-6-11(18-13(16-8)14-7-15-18)17-10-5-3-2-4-9(10)12(19)20/h2-7,17H,1H3,(H,19,20)
• InChIKey: FDSRVDAVPHJKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzoic acid
• IUPAC Traditional name: 2-({5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}amino)benzoic acid
• Synonyms: 2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid

Database IDs

• MDL Number: MFCD01931807
• PubChem SID: 160993390
• PubChem CID: 743046

CALCULATED PROPERTIES

• Acid pKa: 3.7288337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0596131
• LogD (pH = 7.4): -0.4629719
• Log P: 2.8307226
• Molar Refractivity: 83.1921 cm^3
• Polarizability: 26.388498 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false