2-methylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 246132
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(C1CC(NCC1)C)O.Cl
• Canonical SMILES: CC1NCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-5-4-6(7(9)10)2-3-8-5;/h5-6,8H,2-4H2,1H3,(H,9,10);1H
• InChIKey: NGFVCCOFVLFVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 2-methylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD23144227
• PubChem SID: 164302042
• PubChem CID: 71757888

CALCULATED PROPERTIES

• Acid pKa: 4.416406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2029574
• LogD (pH = 7.4): -2.1752398
• Log P: -2.1756222
• Molar Refractivity: 37.4941 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -2.333

Product Information

• Purity: 95%