2-{7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 71910
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: n12c(c(cnc1ncn2)CC(=O)O)O
• Canonical SMILES: OC(=O)Cc1cnc2n(c1O)ncn2
• InChI: InChI=1S/C7H6N4O3/c12-5(13)1-4-2-8-7-9-3-10-11(7)6(4)14/h2-3,14H,1H2,(H,12,13)
• InChIKey: PMJHWTCHFTZPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetic acid
• Synonyms: (7-Hydroxy[1,2,4]triazolo-[1,5-a]pyrimidin-6-yl)acetic acid; 2-(7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetic acid

Database IDs

• PubChem SID: 162103935
• PubChem CID: 56763767

CALCULATED PROPERTIES

• Acid pKa: 3.040445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7953815
• LogD (pH = 7.4): -4.133463
• Log P: -0.36397344
• Molar Refractivity: 56.1467 cm^3
• Polarizability: 16.541458 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT