1-butanoylpiperidine-4-carboxylic acid

• ChemBase ID: 57952
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)CCC)CCC(C(=O)O)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C10H17NO3/c1-2-3-9(12)11-6-4-8(5-7-11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: MTJRPNQAZYWTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-butanoylpiperidine-4-carboxylic acid
• Synonyms: 1-Butyrylpiperidine-4-carboxylic acid; 1-butanoylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09816262
• PubChem SID: 162062715
• PubChem CID: 19900417

CALCULATED PROPERTIES

• Acid pKa: 4.588517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3253983
• LogD (pH = 7.4): -2.100814
• Log P: 0.63527894
• Molar Refractivity: 51.8691 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.478

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%