4-bromoisoquinolin-1-amine

• ChemBase ID: 44815
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c(c2c(c(c1)Br)cccc2)N
• Canonical SMILES: Nc1ncc(c2c1cccc2)Br
• InChI: InChI=1S/C9H7BrN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H,(H2,11,12)
• InChIKey: YWOLBIUYICZCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoisoquinolin-1-amine
• IUPAC Traditional name: 4-bromoisoquinolin-1-amine
• Synonyms: 4-Bromo-1-isoquinolinamine; 4-Bromoisoquinolin-1-amine

Database IDs

• CAS Number: 55270-27-4
• MDL Number: MFCD05155261
• PubChem SID: 162049578
• PubChem CID: 311870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0373075
• LogD (pH = 7.4): 2.2751732
• Log P: 2.2793343
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.767183 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%; 95+%; 97%