3-propylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 55843
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1CNCC(C1)(CCC)C(=O)O.Cl
• Canonical SMILES: CCCC1(CCCNC1)C(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-4-9(8(11)12)5-3-6-10-7-9;/h10H,2-7H2,1H3,(H,11,12);1H
• InChIKey: OCPLHLZXXXNNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-propylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 3-Propylpiperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19103477
• PubChem SID: 162060606
• PubChem CID: 56773804

CALCULATED PROPERTIES

• Acid pKa: 3.9712524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0005238
• LogD (pH = 7.4): -0.99053633
• Log P: -0.99051285
• Molar Refractivity: 46.6243 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false