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

• ChemBase ID: 257703
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n1c2n(nc1CC(=O)O)cccn2
• Canonical SMILES: OC(=O)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C7H6N4O2/c12-6(13)4-5-9-7-8-2-1-3-11(7)10-5/h1-3H,4H2,(H,12,13)
• InChIKey: GQLFTNOBABDOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215335
• PubChem SID: 164313613
• PubChem CID: 39870222

CALCULATED PROPERTIES

• Acid pKa: 3.237451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5081232
• LogD (pH = 7.4): -2.7508318
• Log P: 0.73700976
• Molar Refractivity: 54.5734 cm^3
• Polarizability: 15.849508 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.827

Product Information

• Purity: 95%