2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 259772
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1(n2c(nc1C)nccc2)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C8H7N3O2/c1-5-6(7(12)13)11-4-2-3-9-8(11)10-5/h2-4H,1H3,(H,12,13)
• InChIKey: PYCXQEIWKWWRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid
• Synonyms: 2-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 90830-11-8
• MDL Number: MFCD07368659
• PubChem SID: 164315682
• PubChem CID: 10607388

CALCULATED PROPERTIES

• Acid pKa: 3.3805804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6117516
• LogD (pH = 7.4): -3.8969452
• Log P: -0.4837509
• Molar Refractivity: 46.5148 cm^3
• Polarizability: 16.588083 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.22

Product Information

• Purity: 95%