7-amino-6-bromo-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 273389
• Molecular Formular: C9H9BrN2O
• Molecular Mass: 241.08456
• Monoisotopic Mass: 239.98982492
• SMILES: N1c2cc(c(cc2CCC1=O)Br)N
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)Br)N
• InChI: InChI=1S/C9H9BrN2O/c10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h3-4H,1-2,11H2,(H,12,13)
• InChIKey: DDHASXUWDYBZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-bromo-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-amino-6-bromo-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-amino-6-bromo-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD18380768
• PubChem SID: 164329299
• PubChem CID: 50989641

CALCULATED PROPERTIES

• Acid pKa: 13.751423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4557067
• LogD (pH = 7.4): 1.456436
• Log P: 1.4564456
• Molar Refractivity: 56.5091 cm^3
• Polarizability: 20.328316 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.339

Product Information

• Purity: 95%