5-methylimidazo[1,2-a]pyrazine-2-carboxylic acid

• ChemBase ID: 90968
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1c2n(cc1C(=O)O)c(cnc2)C
• Canonical SMILES: Cc1cncc2n1cc(n2)C(=O)O
• InChI: InChI=1S/C8H7N3O2/c1-5-2-9-3-7-10-6(8(12)13)4-11(5)7/h2-4H,1H3,(H,12,13)
• InChIKey: IKILTTJLBLGUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylimidazo[1,2-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-methylimidazo[1,2-a]pyrazine-2-carboxylic acid
• Synonyms: 5-Methylimidazo[1,2-a]pyrazine-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08235232
• PubChem SID: 162077672
• PubChem CID: 10607389

CALCULATED PROPERTIES

• Acid pKa: 1.9633601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.472859
• LogD (pH = 7.4): -3.6535277
• Log P: -1.2096673
• Molar Refractivity: 45.8134 cm^3
• Polarizability: 16.580128 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true