1-(prop-2-enoyl)piperidine-2-carboxylic acid

• ChemBase ID: 270735
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: N1(C(=O)C=C)C(C(=O)O)CCCC1
• Canonical SMILES: C=CC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C9H13NO3/c1-2-8(11)10-6-4-3-5-7(10)9(12)13/h2,7H,1,3-6H2,(H,12,13)
• InChIKey: HQDWIBHZAAYQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-enoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(prop-2-enoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(prop-2-enoyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09948915
• PubChem SID: 164326645
• PubChem CID: 23034601

CALCULATED PROPERTIES

• Acid pKa: 4.0241857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7736399
• LogD (pH = 7.4): -2.4319787
• Log P: 0.71366256
• Molar Refractivity: 46.8789 cm^3
• Polarizability: 18.113321 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.867

Product Information

• Purity: 95%