1-cyclohexylpyrrolidine-3-carboxylic acid hydrochloride

• ChemBase ID: 286355
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: N1(CC(C(=O)O)CC1)C1CCCCC1.Cl
• Canonical SMILES: OC(=O)C1CCN(C1)C1CCCCC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-11(14)9-6-7-12(8-9)10-4-2-1-3-5-10;/h9-10H,1-8H2,(H,13,14);1H
• InChIKey: HPBWVXIHYVXQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpyrrolidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-cyclohexylpyrrolidine-3-carboxylic acid hydrochloride
• Synonyms: 1-cyclohexylpyrrolidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21602792
• PubChem SID: 180671886
• PubChem CID: 73994861

CALCULATED PROPERTIES

• Acid pKa: 3.831992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96452975
• LogD (pH = 7.4): -0.9570876
• Log P: -0.9571676
• Molar Refractivity: 54.6292 cm^3
• Polarizability: 21.574009 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.403

Product Information

• Purity: 95%