1-bromoisoquinolin-3-amine

• ChemBase ID: 89066
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c(c2c(cc1N)cccc2)Br
• Canonical SMILES: Nc1cc2ccccc2c(n1)Br
• InChI: InChI=1S/C9H7BrN2/c10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-5H,(H2,11,12)
• InChIKey: PSQUIUNIVDKHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromoisoquinolin-3-amine
• IUPAC Traditional name: 1-bromoisoquinolin-3-amine
• Synonyms: 1-Bromoisoquinolin-3-amine; 3-Amino-1-bromoisoquinoline; 1-bromoisoquinolin-3-amine; 1-Bromo-3-isoquinolinamine; 3-Amino-1-bromoisoquinoline; 3-氨基-1-溴异喹啉

Database IDs

• CAS Number: 13130-79-5
• MDL Number: MFCD00102193
• PubChem SID: 162075952
• PubChem CID: 289845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4811912
• LogD (pH = 7.4): 2.48481
• Log P: 2.4848564
• Molar Refractivity: 53.8302 cm^3
• Polarizability: 20.816793 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 97+%