7-bromoisoquinolin-1-ol

• ChemBase ID: 294233
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: Oc1nccc2c1cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)c(O)ncc2
• InChI: InChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
• InChIKey: DSOKREQUHLPVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoisoquinolin-1-ol
• IUPAC Traditional name: 7-bromoisoquinolin-1-ol
• Synonyms: 7-Bromoisoquinolin-1-ol; 7-BROMO-1-HYDROXYISOQUINOLINE; 7-Bromoisocarbostyril; 7-Bromo-1-hydroxyisoquinoline; 7-溴-1-羟基异喹啉

Database IDs

• CAS Number: 223671-15-6
• EC Number: 000-000-0
• MDL Number: MFCD02093963; MFCD01861851
• Beilstein Number: 8405244
• PubChem SID: 180679764
• PubChem CID: 11276133

CALCULATED PROPERTIES

• Acid pKa: 11.728228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8045688
• LogD (pH = 7.4): 2.8046732
• Log P: 2.804695
• Molar Refractivity: 50.2685 cm^3
• Polarizability: 20.257719 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-250°C

Safety Information

• 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: 98%; 98+%