(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 69666
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C(=O)([C@H]1NC[C@@H](C1)C1CCCCC1)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC[C@@H](C1)C1CCCCC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8;/h8-10,12H,1-7H2,(H,13,14);1H/t9-,10+;/m1./s1
• InChIKey: BHGFUQJUTOVQOS-UXQCFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid hydrochloride
• Synonyms: trans-4-Cyclohexyl-L-proline hydrochloride

Database IDs

• CAS Number: 90657-55-9
• MDL Number: MFCD08704794
• PubChem SID: 162035392
• PubChem CID: 12805591

CALCULATED PROPERTIES

• Acid pKa: 2.2146025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6022594
• LogD (pH = 7.4): -0.602108
• Log P: -0.6020914
• Molar Refractivity: 53.6863 cm^3
• Polarizability: 21.574009 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%