7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 283741
• Molecular Formular: C10H6N4O3
• Molecular Mass: 230.17964
• Monoisotopic Mass: 230.04399007
• SMILES: n12c(nc(n1)C(=O)O)nccc2c1occc1
• Canonical SMILES: OC(=O)c1nn2c(n1)nccc2c1ccco1
• InChI: InChI=1S/C10H6N4O3/c15-9(16)8-12-10-11-4-3-6(14(10)13-8)7-2-1-5-17-7/h1-5H,(H,15,16)
• InChIKey: GBBYJVJLADFOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD07380384
• PubChem SID: 180669272
• PubChem CID: 25247841

CALCULATED PROPERTIES

• Acid pKa: 2.7399302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4523499
• LogD (pH = 7.4): -2.3067238
• Log P: 1.2486998
• Molar Refractivity: 67.9266 cm^3
• Polarizability: 21.75497 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%