4-bromo-2-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 68732
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(=O)n(cc(c2ccccc12)Br)C
• Canonical SMILES: Cn1cc(Br)c2c(c1=O)cccc2
• InChI: InChI=1S/C10H8BrNO/c1-12-6-9(11)7-4-2-3-5-8(7)10(12)13/h2-6H,1H3
• InChIKey: YCYRWLPOFCNZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-bromo-2-methylisoquinolin-1-one
• Synonyms: 4-Bromo-2-methylisoquinolin-1(2H)-one

Database IDs

• CAS Number: 33930-63-1
• MDL Number: MFCD00489133
• PubChem SID: 162034462
• PubChem CID: 311858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8666768
• LogD (pH = 7.4): 1.8666768
• Log P: 1.8666768
• Molar Refractivity: 55.8667 cm^3
• Polarizability: 20.512722 Å^3
• Polar Surface Area: 20.31 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%