6-bromoisoquinolin-3-amine

• ChemBase ID: 78181
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1cc2ccc(cc2cc1N)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(nc2)N
• InChI: InChI=1S/C9H7BrN2/c10-8-2-1-6-5-12-9(11)4-7(6)3-8/h1-5H,(H2,11,12)
• InChIKey: PQKLBIXLXFRNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoisoquinolin-3-amine
• IUPAC Traditional name: 6-bromoisoquinolin-3-amine
• Synonyms: 6-bromo-3-isoquinolinamine; 6-Bromoisoquinolin-3-amine; 3-Amino-6-bromo-2-azanaphthalene; 3-Amino-6-bromoisoquinoline

Database IDs

• CAS Number: 891785-28-7
• MDL Number: MFCD11101002
• PubChem SID: 162042994
• PubChem CID: 45789831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3086914
• LogD (pH = 7.4): 2.2205331
• Log P: 2.2793343
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.75702 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold