1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 143687
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C1CCC(CC1)(C(=O)O)N1CCCC1.Cl
• Canonical SMILES: OC(=O)C1(CCCCC1)N1CCCC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-10(14)11(6-2-1-3-7-11)12-8-4-5-9-12;/h1-9H2,(H,13,14);1H
• InChIKey: JNRFPRKDXKHARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride
• Synonyms: 1-Pyrrolidin-1-ylcyclohexanecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13186350
• PubChem SID: 162237904
• PubChem CID: 53398910

CALCULATED PROPERTIES

• Acid pKa: 1.9047675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62955004
• LogD (pH = 7.4): -0.62949705
• Log P: -0.62947595
• Molar Refractivity: 54.6677 cm^3
• Polarizability: 21.574009 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H20ClNO2

DETAILS

Sigma Aldrich - CBR00947

Other Notes
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Legal Information
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