2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid

• ChemBase ID: 14427
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: c12n(c(cc(n2)C)O)nc(n1)CC(=O)O
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)CC(=O)O
• InChI: InChI=1S/C8H8N4O3/c1-4-2-6(13)12-8(9-4)10-5(11-12)3-7(14)15/h2,13H,3H2,1H3,(H,14,15)
• InChIKey: NLZDCLOBXMWJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• IUPAC Traditional name: {7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• Synonyms: (7-Hydroxy-5-methyl-[1,2,4]triazolo-[1,5-a]pyrimidin-2-yl)-acetic acid; (7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetic acid

Database IDs

• CAS Number: 99951-00-5
• MDL Number: MFCD00448150
• PubChem SID: 160977734
• PubChem CID: 706640

CALCULATED PROPERTIES

• Acid pKa: 3.1997886
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6484617
• LogD (pH = 7.4): -2.9299333
• Log P: 0.63326323
• Molar Refractivity: 60.3991 cm^3
• Polarizability: 18.27905 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false