6-bromoisoquinolin-1-amine

• ChemBase ID: 66779
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: Nc1nccc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)ccnc2N
• InChI: InChI=1S/C9H7BrN2/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,(H2,11,12)
• InChIKey: PZNNAAGLKCNZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoisoquinolin-1-amine
• IUPAC Traditional name: 6-bromoisoquinolin-1-amine
• Synonyms: 6-Bromoisoquinolin-1-amine; 1-Amino-6-bromoisoquinoline; 6-Bromoisoquinolin-1-ylamine; 6-bromoisoquinolin-1-amine

Database IDs

• CAS Number: 215453-26-2
• MDL Number: MFCD07374395
• PubChem SID: 162032515
• PubChem CID: 22607616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1609402
• LogD (pH = 7.4): 2.1807985
• Log P: 2.2793343
• Molar Refractivity: 52.988 cm^3
• Polarizability: 20.758875 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/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%