1-methylpiperidine-3-carboxylic acid

• ChemBase ID: 61957
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(C(=O)O)CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: AYIXGVABNMIOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-methylpiperidine-3-carboxylic acid
• Synonyms: 1-Methyl-piperidine-3-carboxylic acid; 3-Carboxy-1-methylpiperidine; 1-Methylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 5657-70-5
• MDL Number: MFCD08059558
• PubChem SID: 162027696
• PubChem CID: 2736937

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

Safety Information

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