imidazo[1,2-a]pyrazine-2-carboxylic acid

• ChemBase ID: 52866
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1cn2c(cn1)nc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cn2c(n1)cncc2
• InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-10-2-1-8-3-6(10)9-5/h1-4H,(H,11,12)
• InChIKey: KVRLBPBHYUWTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: imidazo[1,2-a]pyrazine-2-carboxylic acid
• Synonyms: Imidazo[1,2-a]pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 77112-53-9
• MDL Number: MFCD08460077
• PubChem SID: 162057629
• PubChem CID: 12674617

CALCULATED PROPERTIES

• Acid pKa: 3.211986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7124257
• LogD (pH = 7.4): -3.8638597
• Log P: -0.41468978
• Molar Refractivity: 40.6637 cm^3
• Polarizability: 14.831688 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%