3-{7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid

• ChemBase ID: 283609
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n12c(nc(n1)CCC(=O)O)nccc2C1CC1
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nccc2C1CC1
• InChI: InChI=1S/C11H12N4O2/c16-10(17)4-3-9-13-11-12-6-5-8(7-1-2-7)15(11)14-9/h5-7H,1-4H2,(H,16,17)
• InChIKey: TZRZWTGASKRVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid
• Synonyms: 3-{7-cyclopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD10001591
• PubChem SID: 180669140
• PubChem CID: 25248713

CALCULATED PROPERTIES

• Acid pKa: 3.7436385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4976635
• LogD (pH = 7.4): -2.0615332
• Log P: 1.2599878
• Molar Refractivity: 71.4657 cm^3
• Polarizability: 22.350868 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%