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

• ChemBase ID: 283617
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c12nc(nn1cc(cn2)C)CC(=O)O
• Canonical SMILES: Cc1cn2nc(nc2nc1)CC(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-5-3-9-8-10-6(2-7(13)14)11-12(8)4-5/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: ZTMNRZXEKWNFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• IUPAC Traditional name: {6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• Synonyms: 2-{6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid

Database IDs

• MDL Number: MFCD11215327
• PubChem SID: 180669148
• PubChem CID: 45602033

CALCULATED PROPERTIES

• Acid pKa: 3.4155583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8380294
• LogD (pH = 7.4): -2.2068293
• Log P: 1.2368166
• Molar Refractivity: 59.6146 cm^3
• Polarizability: 17.592516 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.875

Product Information

• Purity: 95%