sodium 3-(prop-2-enamido)propanoate

• ChemBase ID: 241241
• Molecular Formular: C6H8NNaO3
• Molecular Mass: 165.12239
• Monoisotopic Mass: 165.0401874
• SMILES: C(=O)(CCNC(=O)C=C)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCNC(=O)C=C.[Na+]
• InChI: InChI=1S/C6H9NO3.Na/c1-2-5(8)7-4-3-6(9)10;/h2H,1,3-4H2,(H,7,8)(H,9,10);/q;+1/p-1
• InChIKey: JRFMKYAZGIDTNZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(prop-2-enamido)propanoate
• IUPAC Traditional name: sodium 3-(prop-2-enamido)propanoate
• Synonyms: sodium 3-(prop-2-enamido)propanoate

Database IDs

• MDL Number: MFCD22421837
• PubChem SID: 164297151
• PubChem CID: 71756743

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.4793224
• LogD (pH = 7.4): -3.2336383
• Log P: -0.3353232
• Molar Refractivity: 45.6314 cm^3
• Polarizability: 13.236721 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.3867774
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.565

Product Information

• Purity: 95%