6-amino-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 265234
• Molecular Formular: C16H15ClN2O
• Molecular Mass: 286.7561
• Monoisotopic Mass: 286.08729079
• SMILES: N1(c2c(cc(cc2)N)CCC1=O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C(=O)CCc2c1ccc(c2)N
• InChI: InChI=1S/C16H15ClN2O/c17-13-4-1-11(2-5-13)10-19-15-7-6-14(18)9-12(15)3-8-16(19)20/h1-2,4-7,9H,3,8,10,18H2
• InChIKey: UMPKHDMMGVXPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-amino-1-[(4-chlorophenyl)methyl]-3,4-dihydroquinolin-2-one
• Synonyms: 6-amino-1-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD12577879
• PubChem SID: 164321144
• PubChem CID: 43446573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8721473
• LogD (pH = 7.4): 2.8801734
• Log P: 2.8802767
• Molar Refractivity: 81.4196 cm^3
• Polarizability: 30.74885 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%