1-cyclopentylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15728
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C1(N2CC(CCC2)C(=O)O)CCCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCCC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-11(14)9-4-3-7-12(8-9)10-5-1-2-6-10;/h9-10H,1-8H2,(H,13,14);1H
• InChIKey: LKYCEKPSYDBGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-cyclopentylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Cyclopentylpiperidine-3-carboxylic acid hydrochloride; 1-Cyclopentyl-3-piperidinecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800490
• PubChem SID: 160979035
• PubChem CID: 45075041

CALCULATED PROPERTIES

• Acid pKa: 3.861173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9649588
• LogD (pH = 7.4): -0.95711344
• Log P: -0.9571336
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H20ClNO2

DETAILS

Sigma Aldrich - CBR00899

Other Notes
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Legal Information
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