4-methylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 55850
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CNCCC1(C)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(C)CCNCC1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-7(6(9)10)2-4-8-5-3-7;/h8H,2-5H2,1H3,(H,9,10);1H
• InChIKey: GGMOJYOORZQAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-methylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 4-Methylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 162648-32-0
• MDL Number: MFCD18207802
• PubChem SID: 162060613
• PubChem CID: 51000379

CALCULATED PROPERTIES

• Acid pKa: 4.371405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0608196
• LogD (pH = 7.4): -2.0358324
• Log P: -2.0361059
• Molar Refractivity: 37.5763 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false