1-methylpiperidine-2-carboxylic acid hydrochloride

• ChemBase ID: 82234
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: N1(C(C(=O)O)CCCC1)C.Cl
• Canonical SMILES: CN1CCCCC1C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-8-5-3-2-4-6(8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: HENMKHNMVUDRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methylpiperidine-2-carboxylic acid hydrochloride
• Synonyms: 1-Methylpiperidine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 25271-35-6; 136312-85-1
• MDL Number: MFCD01570459
• PubChem SID: 162069353
• PubChem CID: 2778261

CALCULATED PROPERTIES

• Acid pKa: 1.8596274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9998764
• LogD (pH = 7.4): -2.0004313
• Log P: -1.9998375
• Molar Refractivity: 37.96 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -0.978

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%