6-methylpiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 53516
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: N1C(C(=O)O)CCCC1C.Cl
• Canonical SMILES: CC1CCCC(N1)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-5-3-2-4-6(8-5)7(9)10;/h5-6,8H,2-4H2,1H3,(H,9,10);1H
• InChIKey: ULNCJZLBMVNKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-methylpiperidine-2-carboxylic acid hydrochloride
• Synonyms: 6-Methyl-2-piperidinecarboxylic acid hydrochloride

Database IDs

• CAS Number: 99571-58-1
• MDL Number: MFCD16885718
• PubChem SID: 162058279
• PubChem CID: 50853319

CALCULATED PROPERTIES

• Acid pKa: 2.1519268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7074949
• LogD (pH = 7.4): -1.7076637
• Log P: -1.7073934
• Molar Refractivity: 37.0841 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