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

• ChemBase ID: 238172
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: C1(=O)NC(Cc2c1cccc2Br)CC
• Canonical SMILES: CCC1NC(=O)c2c(C1)c(Br)ccc2
• InChI: InChI=1S/C11H12BrNO/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-5,7H,2,6H2,1H3,(H,13,14)
• InChIKey: MAANYRXFXUAIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20287163
• PubChem SID: 164294082
• PubChem CID: 64282067

CALCULATED PROPERTIES

• Acid pKa: 14.516512
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7953002
• LogD (pH = 7.4): 2.7953007
• Log P: 2.7953007
• Molar Refractivity: 59.9083 cm^3
• Polarizability: 22.590076 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%