2-cyclopentyl-1-(1,4-diazepan-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 271976
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(N1CCCNCC1)CC1CCCC1.Cl
• Canonical SMILES: O=C(N1CCNCCC1)CC1CCCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(10-11-4-1-2-5-11)14-8-3-6-13-7-9-14;/h11,13H,1-10H2;1H
• InChIKey: WPIYMJLNJXFXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-(1,4-diazepan-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-cyclopentyl-1-(1,4-diazepan-1-yl)ethanone hydrochloride
• Synonyms: 2-cyclopentyl-1-(1,4-diazepan-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18089471
• PubChem SID: 164327886
• PubChem CID: 50988752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0805652
• LogD (pH = 7.4): -0.44786268
• Log P: 0.79863024
• Molar Refractivity: 61.0564 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%