sodium 4-(methylcarbamoyl)butanoate

• ChemBase ID: 248640
• Molecular Formular: C6H10NNaO3
• Molecular Mass: 167.13827
• Monoisotopic Mass: 167.05583747
• SMILES: C(=O)([O-])CCCC(=O)NC.[Na+]
• Canonical SMILES: CNC(=O)CCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C6H11NO3.Na/c1-7-5(8)3-2-4-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);/q;+1/p-1
• InChIKey: PFHOBHLFRQZURX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(methylcarbamoyl)butanoate
• IUPAC Traditional name: sodium 4-(methylcarbamoyl)butanoate
• Synonyms: sodium 4-(methylcarbamoyl)butanoate

Database IDs

• PubChem SID: 164304550
• PubChem CID: 71758544

CALCULATED PROPERTIES

• Acid pKa: 4.488051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5881348
• LogD (pH = 7.4): -3.355801
• Log P: -0.53718084
• Molar Refractivity: 45.694 cm^3
• Polarizability: 13.488883 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -3.881

Product Information

• Purity: 95%