2-chloro-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 114826
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c12c(C(=O)CC(C2)(C)C)ccc(n1)Cl
• Canonical SMILES: O=C1CC(C)(C)Cc2c1ccc(n2)Cl
• InChI: InChI=1S/C11H12ClNO/c1-11(2)5-8-7(9(14)6-11)3-4-10(12)13-8/h3-4H,5-6H2,1-2H3
• InChIKey: SROAFDPESDGHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2-chloro-7,7-dimethyl-6,8-dihydroquinolin-5-one
• Synonyms: 2-chloro-7,7-dimethyl-7,8-dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 135219-84-0
• MDL Number: MFCD13192212
• PubChem SID: 162100377
• PubChem CID: 14812545

CALCULATED PROPERTIES

• Acid pKa: 17.041172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.348656
• LogD (pH = 7.4): 2.3486562
• Log P: 2.3486562
• Molar Refractivity: 56.6358 cm^3
• Polarizability: 21.741346 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.552

Product Information

• Purity: 95+%