1-propylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 254216
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(C1CCN(CC1)CCC)O.Cl
• Canonical SMILES: CCCN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-5-10-6-3-8(4-7-10)9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: JGCVYFDZQQEKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-propylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 1-propylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09802293
• PubChem SID: 164310126
• PubChem CID: 43810467

CALCULATED PROPERTIES

• Acid pKa: 4.363822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6124595
• LogD (pH = 7.4): -1.5885303
• Log P: -1.5884004
• Molar Refractivity: 47.6426 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -1.348

Product Information

• Purity: 95%
• Salt Data: HCl