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

• ChemBase ID: 292652
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: OC(=O)c1cn2c(cncc2Cl)n1
• Canonical SMILES: OC(=O)c1cn2c(n1)cncc2Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-5-1-9-2-6-10-4(7(12)13)3-11(5)6/h1-3H,(H,12,13)
• InChIKey: XVQAYWGEGRQJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroimidazo[1,2-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-chloroimidazo[1,2-a]pyrazine-2-carboxylic acid
• Synonyms: 5-Chloroimidazo[1,2-a]pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 1379336-68-1
• PubChem SID: 180678183
• PubChem CID: 70701007

CALCULATED PROPERTIES

• Acid pKa: 3.2005594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.395447
• LogD (pH = 7.4): -3.5451856
• Log P: -0.09563444
• Molar Refractivity: 45.4696 cm^3
• Polarizability: 16.842682 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%