7-bromoisoquinolin-3-amine

• ChemBase ID: 67171
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1nc(cc2ccc(cc12)Br)N
• Canonical SMILES: Brc1ccc2c(c1)cnc(c2)N
• InChI: InChI=1S/C9H7BrN2/c10-8-2-1-6-4-9(11)12-5-7(6)3-8/h1-5H,(H2,11,12)
• InChIKey: FBTKUAFGTDENLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoisoquinolin-3-amine
• IUPAC Traditional name: 7-bromoisoquinolin-3-amine
• Synonyms: 7-Bromoisoquinolin-3-amine

Database IDs

• CAS Number: 1192815-02-3
• MDL Number: MFCD11040207
• PubChem SID: 162032907
• PubChem CID: 52987757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7216766
• LogD (pH = 7.4): 2.2639863
• Log P: 2.2793343
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.756817 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%