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

• ChemBase ID: 250424
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: N1(C(=O)CCl)CC2C(CC1)CCCC2
• Canonical SMILES: ClCC(=O)N1CCC2C(C1)CCCC2
• InChI: InChI=1S/C11H18ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h9-10H,1-8H2
• InChIKey: DNDCGDMWWJNDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(decahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(octahydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-(chloroacetyl)decahydroisoquinoline

Database IDs

• MDL Number: MFCD07348574
• PubChem SID: 164306334
• PubChem CID: 16226764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8821771
• LogD (pH = 7.4): 1.8821771
• Log P: 1.8821771
• Molar Refractivity: 57.5745 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: 217 - 219°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%