1-acetylpiperidine-2-carboxylic acid

• ChemBase ID: 45569
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(C(=O)O)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
• InChIKey: JACZWLDAHFCGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-acetyl-2-carboxypiperidine
• Synonyms: 1-acetylpiperidine-2-carboxylic acid; 1-Acetyl-2-piperidinecarboxylic acid

Database IDs

• CAS Number: 35677-87-3
• MDL Number: MFCD09044120
• PubChem SID: 162050332
• PubChem CID: 4472712

CALCULATED PROPERTIES

• Acid pKa: 3.9979887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5540503
• LogD (pH = 7.4): -3.202857
• Log P: -0.042630468
• Molar Refractivity: 42.2312 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: 137 - 139°C
• Hydrophobicity(logP): 0.192

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%