sodium 1-(prop-2-enoyl)piperidine-4-carboxylate

• ChemBase ID: 241398
• Molecular Formular: C9H12NNaO3
• Molecular Mass: 205.18625
• Monoisotopic Mass: 205.07148753
• SMILES: N1(C(=O)C=C)CCC(C(=O)[O-])CC1.[Na+]
• Canonical SMILES: C=CC(=O)N1CCC(CC1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C9H13NO3.Na/c1-2-8(11)10-5-3-7(4-6-10)9(12)13;/h2,7H,1,3-6H2,(H,12,13);/q;+1/p-1
• InChIKey: ZKHKNPJXQZZEAI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(prop-2-enoyl)piperidine-4-carboxylate
• IUPAC Traditional name: sodium 1-(prop-2-enoyl)piperidine-4-carboxylate
• Synonyms: sodium 1-(prop-2-enoyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD22421872
• PubChem SID: 164297308
• PubChem CID: 71756778

CALCULATED PROPERTIES

• Acid pKa: 4.4526844
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.837737
• LogD (pH = 7.4): -2.6011755
• Log P: 0.24646746
• Molar Refractivity: 58.126 cm^3
• Polarizability: 17.998997 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -4.491

Product Information

• Purity: 95%