7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 255429
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c1(c(n2c(ncn2)nc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1c(cnc2n1ncn2)C(=O)O)C
• InChI: InChI=1S/C9H10N4O2/c1-5(2)7-6(8(14)15)3-10-9-11-4-12-13(7)9/h3-5H,1-2H3,(H,14,15)
• InChIKey: OWNYPQNGRGYQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD09971572
• PubChem SID: 164311339
• PubChem CID: 25625335

CALCULATED PROPERTIES

• Acid pKa: 3.4707441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0626613
• LogD (pH = 7.4): -2.4267466
• Log P: 0.95719206
• Molar Refractivity: 65.0064 cm^3
• Polarizability: 19.39366 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%