7-bromo-1,2,3,4-tetrahydroisoquinolin-3-one

• ChemBase ID: 68297
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C1NC(=O)Cc2ccc(cc12)Br
• Canonical SMILES: O=C1NCc2c(C1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-3H,4-5H2,(H,11,12)
• InChIKey: MQUGBXADZXVVJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroisoquinolin-3-one
• IUPAC Traditional name: 7-bromo-2,4-dihydro-1H-isoquinolin-3-one
• Synonyms: 7-Bromo-1,2-dihydroisoquinolin-3(4H)-one

Database IDs

• CAS Number: 943751-93-7
• MDL Number: MFCD13193419
• PubChem SID: 162034029
• PubChem CID: 52982870

CALCULATED PROPERTIES

• Acid pKa: 12.980082
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5477074
• LogD (pH = 7.4): 1.5477065
• Log P: 1.5477074
• Molar Refractivity: 50.2619 cm^3
• Polarizability: 19.156279 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%