2-chloro-1-(4-methyl-decahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 260544
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: N1(C2C(C(CC1)C)CCCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCC(C2C1CCCC2)C
• InChI: InChI=1S/C12H20ClNO/c1-9-6-7-14(12(15)8-13)11-5-3-2-4-10(9)11/h9-11H,2-8H2,1H3
• InChIKey: JMSUCGPACWGZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methyl-decahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methyl-octahydro-2H-quinolin-1-yl)ethanone
• Synonyms: 2-chloro-1-(4-methyl-decahydroquinolin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12762657
• PubChem SID: 164316454
• PubChem CID: 54592457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.376706
• LogD (pH = 7.4): 2.376706
• Log P: 2.376706
• Molar Refractivity: 61.9163 cm^3
• Polarizability: 24.413157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%