1-(propan-2-yl)piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15726
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(N1CC(CCC1)C(=O)O)(C)C.Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)C(C)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)10-5-3-4-8(6-10)9(11)12;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: AYFNNEQQHBWBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-isopropylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Isopropylpiperidine-3-carboxylic acid hydrochloride; 1-Isopropylpiperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800892
• PubChem SID: 160979033
• PubChem CID: 45075039

CALCULATED PROPERTIES

• Acid pKa: 3.9320154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.547326
• LogD (pH = 7.4): -1.5384077
• Log P: -1.5382508
• Molar Refractivity: 47.3834 cm^3
• Polarizability: 18.621471 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): C9H18ClNO2

DETAILS

Sigma Aldrich - CBR00798

Other Notes
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Legal Information
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