5-bromoisoquinolin-1-amine

• ChemBase ID: 78182
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c(c2cccc(c2cc1)Br)N
• Canonical SMILES: Brc1cccc2c1ccnc2N
• InChI: InChI=1S/C9H7BrN2/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H,(H2,11,12)
• InChIKey: ATENCABMFYJWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoisoquinolin-1-amine
• IUPAC Traditional name: 5-bromoisoquinolin-1-amine
• Synonyms: 5-Bromoisoquinolin-1-amine; 1-Amino-5-bromoisoquinoline; 5-bromoisoquinolin-1-amine

Database IDs

• CAS Number: 852570-80-0
• MDL Number: MFCD11226920
• PubChem SID: 162042995
• PubChem CID: 33778566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9223577
• LogD (pH = 7.4): 2.2721179
• Log P: 2.2793343
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.762682 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/Keep Cold

Product Information

• Purity: 98%