3-bromoisoquinolin-4-amine

• ChemBase ID: 67174
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1nc(c(c2ccccc12)N)Br
• Canonical SMILES: Brc1ncc2c(c1N)cccc2
• InChI: InChI=1S/C9H7BrN2/c10-9-8(11)7-4-2-1-3-6(7)5-12-9/h1-5H,11H2
• InChIKey: DERRKDMURMTHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoisoquinolin-4-amine
• IUPAC Traditional name: 3-bromoisoquinolin-4-amine
• Synonyms: 4-Amino-3-bromoisoquinoline

Database IDs

• CAS Number: 40073-37-8
• MDL Number: MFCD00234504
• PubChem SID: 162032910
• PubChem CID: 640978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8902936
• LogD (pH = 7.4): 1.8903975
• Log P: 1.8903989
• Molar Refractivity: 53.5167 cm^3
• Polarizability: 20.821365 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+%; 98%