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

• ChemBase ID: 251548
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: N1(C2C(CCC1)CCCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCC2C1CCCC2
• InChI: InChI=1S/C11H18ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h9-10H,1-8H2
• InChIKey: RDTNIAJMHHVOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07847873
• PubChem SID: 164307458
• PubChem CID: 16226897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0896869
• LogD (pH = 7.4): 2.0896869
• Log P: 2.0896869
• Molar Refractivity: 57.3677 cm^3
• Polarizability: 22.577688 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%