1-methyl-2-oxopiperidine-4-carboxylic acid

• ChemBase ID: 33181
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(=O)N(CCC(C(=O)O)C1)C
• Canonical SMILES: OC(=O)C1CCN(C(=O)C1)C
• InChI: InChI=1S/C7H11NO3/c1-8-3-2-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: FQRTVGXATBBMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxopiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxopiperidine-4-carboxylic acid
• Synonyms: 1-Methyl-2-oxopiperidine-4-carboxylic acid

Database IDs

• CAS Number: 1000932-09-1
• MDL Number: MFCD09863345
• PubChem SID: 160996488
• PubChem CID: 22265446

CALCULATED PROPERTIES

• Acid pKa: 4.315806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8983852
• LogD (pH = 7.4): -3.6400502
• Log P: -0.68862003
• Molar Refractivity: 37.9955 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.451

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%