4-amino-1-cyclohexylpyrrolidin-2-one hydrochloride

• ChemBase ID: 240329
• Molecular Formular: C10H19ClN2O
• Molecular Mass: 218.72366
• Monoisotopic Mass: 218.11859092
• SMILES: N1(C(=O)CC(C1)N)C1CCCCC1.Cl
• Canonical SMILES: NC1CC(=O)N(C1)C1CCCCC1.Cl
• InChI: InChI=1S/C10H18N2O.ClH/c11-8-6-10(13)12(7-8)9-4-2-1-3-5-9;/h8-9H,1-7,11H2;1H
• InChIKey: NKVUHICYNGIVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-cyclohexylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-cyclohexylpyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-cyclohexylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD11560322
• PubChem SID: 164296239
• PubChem CID: 71683618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.535499
• LogD (pH = 7.4): -1.3886098
• Log P: 0.41745937
• Molar Refractivity: 51.0338 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%