3-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

• ChemBase ID: 283537
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: n12c(nc(n1)CCC(=O)O)nccc2C(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nccc2C(C)C
• InChI: InChI=1S/C11H14N4O2/c1-7(2)8-5-6-12-11-13-9(14-15(8)11)3-4-10(16)17/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: OBZSBYUOHAWCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15976346
• PubChem SID: 180669068
• PubChem CID: 50896623

CALCULATED PROPERTIES

• Polarizability: 23.061117 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.88013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10483045
• LogD (pH = 7.4): -1.5226623
• Log P: 1.7304221
• Molar Refractivity: 73.2679 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.312

Product Information

• Purity: 95%