3-bromocinnoline

• ChemBase ID: 294379
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: Brc1cc2ccccc2nn1
• Canonical SMILES: Brc1nnc2c(c1)cccc2
• InChI: InChI=1S/C8H5BrN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H
• InChIKey: MEYRUXMLXSGXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromocinnoline
• IUPAC Traditional name: cinnoline, 3-bromo-
• Synonyms: 3-Bromocinnoline

Database IDs

• CAS Number: 78593-33-6
• MDL Number: MFCD01411751
• PubChem SID: 180679910
• PubChem CID: 12678051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.125398
• LogD (pH = 7.4): 2.125405
• Log P: 2.125405
• Molar Refractivity: 48.3076 cm^3
• Polarizability: 18.828453 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%