1-methylpiperidine-2-carboxylic acid

• ChemBase ID: 174284
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1CN(C(CC1)C(=O)O)C
• Canonical SMILES: CN1CCCCC1C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: BPSLZWSRHTULGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-methylpiperidine-2-carboxylic acid
• Synonyms: 1-Methyl-2-piperidinecarboxylic Acid; 1-Methylpipecolinic Acid; (±)-1-Methyl-2-piperidinecarboxylic Acid; N-Methyl DL-Pipecolic Acid; 1-methylpiperidine-2-carboxylic acid

Database IDs

• CAS Number: 7730-87-2
• MDL Number: MFCD08060082
• PubChem SID: 164230194
• PubChem CID: 415939

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

• Solubility: Methanol; Water
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M326345

Pipecolic Acid (P479760) derivative. Found in wheat, rye and barley.