3-bromoimidazo[1,2-a]pyrazine-8-carboxylic acid

• ChemBase ID: 246032
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12n(c(cn2)Br)ccnc1C(=O)O
• Canonical SMILES: OC(=O)c1nccn2c1ncc2Br
• InChI: InChI=1S/C7H4BrN3O2/c8-4-3-10-6-5(7(12)13)9-1-2-11(4)6/h1-3H,(H,12,13)
• InChIKey: VPSLZKQSMGMMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyrazine-8-carboxylic acid
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyrazine-8-carboxylic acid
• Synonyms: 3-bromoimidazo[1,2-a]pyrazine-8-carboxylic acid

Database IDs

• MDL Number: MFCD13193333
• PubChem SID: 164301942
• PubChem CID: 65810693

CALCULATED PROPERTIES

• Acid pKa: 2.9316278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5116398
• LogD (pH = 7.4): -3.432314
• Log P: -0.086575225
• Molar Refractivity: 48.0685 cm^3
• Polarizability: 17.930079 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.528

Product Information

• Purity: 95%