1-acetylpiperidine-3-carboxylic acid

• ChemBase ID: 37708
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H13NO3/c1-6(10)9-4-2-3-7(5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
• InChIKey: ODPIDTOGVIDBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-acetylpiperidine-3-carboxylic acid
• Synonyms: 1-Acetylpiperidine-3-carboxylic acid; 1-acetyl-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 2637-76-5
• MDL Number: MFCD07348751
• PubChem SID: 161001015
• PubChem CID: 14043896

CALCULATED PROPERTIES

• Acid pKa: 4.409566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4766876
• LogD (pH = 7.4): -3.2345326
• Log P: -0.3539181
• Molar Refractivity: 42.4872 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.462

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%