1-methylpiperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15724
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: CN1CC(CCC1)C(=O)O.Cl
• Canonical SMILES: CN1CCCC(C1)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: YUNAYYMTACPBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-methylpiperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-Methylpiperidine-3-carboxylic acid hydrochloride; 3-Carboxy-1-methylpiperidine hydrochloride; 1-Methylpiperidine-3-carboxylic acid hydrochloride 98%

Database IDs

• CAS Number: 19999-64-5
• MDL Number: MFCD00190236
• PubChem SID: 160979031
• PubChem CID: 12514711

CALCULATED PROPERTIES

• Acid pKa: 3.803323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.317304
• LogD (pH = 7.4): -2.3122869
• Log P: -2.3111684
• Molar Refractivity: 38.216 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: 171 - 173°C; 180-183°C
• Hydrophobicity(logP): -1.654

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%