2-methylpiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 55833
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1CNC(CC1)(C)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(C)CCCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-7(6(9)10)4-2-3-5-8-7;/h8H,2-5H2,1H3,(H,9,10);1H
• InChIKey: XIYPMNONXCCODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methylpiperidine-2-carboxylic acid hydrochloride; 2-pipecolinic acid hydrochloride
• Synonyms: 2-Methylpiperidine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 72518-41-3
• MDL Number: MFCD19103470
• PubChem SID: 162060596
• PubChem CID: 56773798

CALCULATED PROPERTIES

• Acid pKa: 2.1206803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6913105
• LogD (pH = 7.4): -1.6914858
• Log P: -1.6912165
• Molar Refractivity: 37.3786 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: 163 - 165°C
• Hydrophobicity(logP): 1.058

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%