4-bromoisoquinolin-3-amine

• ChemBase ID: 799698
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: Nc1c(c2c(cccc2)cn1)Br
• Canonical SMILES: Nc1ncc2c(c1Br)cccc2
• InChI: InChI=1S/C9H7BrN2/c10-8-7-4-2-1-3-6(7)5-12-9(8)11/h1-5H,(H2,11,12)
• InChIKey: AXCRSCRLCCCIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoisoquinolin-3-amine
• IUPAC Traditional name: 4-bromoisoquinolin-3-amine
• Synonyms: 4-Bromo-isoquinolin-3-ylamine

Database IDs

• CAS Number: 10321-49-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0689065
• LogD (pH = 7.4): 2.2758682
• Log P: 2.2793343
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.77006 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true