1-(propan-2-yl)piperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 15717
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(N1CCC(CC1)C(=O)O)(C)C.Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)C(C)C.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7(2)10-5-3-8(4-6-10)9(11)12;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: CEPJGCZBWYSENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-isopropylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-Isopropylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800893
• PubChem SID: 160979024
• PubChem CID: 45075031

CALCULATED PROPERTIES

• Acid pKa: 4.357189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7180437
• LogD (pH = 7.4): -1.6944729
• Log P: -1.6943382
• Molar Refractivity: 47.5374 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