1-(2-methylpropanoyl)piperidine-4-carboxylic acid

• ChemBase ID: 45789
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)C(C)C)CCC(C(=O)O)CC1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C10H17NO3/c1-7(2)9(12)11-5-3-8(4-6-11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
• InChIKey: BNSWWHNOGGYQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropanoyl)piperidine-4-carboxylic acid
• Synonyms: 1-isobutyrylpiperidine-4-carboxylic acid; 1-Isobutyryl-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 330985-26-7
• MDL Number: MFCD09043253
• PubChem SID: 162050552
• PubChem CID: 16770959

CALCULATED PROPERTIES

• Acid pKa: 4.5885186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22697942
• LogD (pH = 7.4): -2.0023966
• Log P: 0.7336966
• Molar Refractivity: 51.8426 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -0.698

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%