1-methylpiperidine-4-carboxylic acid

• ChemBase ID: 70021
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(CCC(CC1)C(=O)O)C
• Canonical SMILES: CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-8-4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: HCKNAJXCHMACDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-methylpiperidine-4-carboxylic acid
• Synonyms: 1-Methylpiperidine-4-carboxylic acid; 4-Carboxy-1-methylpiperidine; 1-methylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• CAS Number: 68947-43-3
• MDL Number: MFCD06659473; MFCD00190235
• PubChem SID: 162035746
• PubChem CID: 2736939

CALCULATED PROPERTIES

• Acid pKa: 4.230609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4834895
• LogD (pH = 7.4): -2.4686625
• Log P: -2.4667442
• Molar Refractivity: 38.37 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

• Partition Coefficient: 0.149

Safety Information

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

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl