(2S)-1-methylpiperidine-2-carboxylic acid

• ChemBase ID: 285893
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1([C@H](C(=O)O)CCCC1)C
• Canonical SMILES: CN1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
• InChIKey: BPSLZWSRHTULGU-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-methylpiperidine-2-carboxylic acid
• Synonyms: (2S)-1-methylpiperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD19228347
• PubChem SID: 180671424
• PubChem CID: 6993266

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

• Hydrophobicity(logP): -0.978

Product Information

• Purity: 95%