5-bromo-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 238171
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C1(=O)NC(Cc2c1cccc2Br)C
• Canonical SMILES: CC1NC(=O)c2c(C1)c(Br)ccc2
• InChI: InChI=1S/C10H10BrNO/c1-6-5-8-7(10(13)12-6)3-2-4-9(8)11/h2-4,6H,5H2,1H3,(H,12,13)
• InChIKey: TXSSOAPEHHIASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 5-bromo-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 5-bromo-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD20287141
• PubChem SID: 164294081
• PubChem CID: 64282662

CALCULATED PROPERTIES

• Acid pKa: 14.52027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.272778
• LogD (pH = 7.4): 2.2727783
• Log P: 2.2727783
• Molar Refractivity: 55.3843 cm^3
• Polarizability: 20.774168 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%