sodium (1E)-3-cyclopropyl-3-oxoprop-1-en-1-olate

• ChemBase ID: 265204
• Molecular Formular: C6H7NaO2
• Molecular Mass: 134.10835
• Monoisotopic Mass: 134.03437375
• SMILES: C1(CC1)C(=O)/C=C/[O-].[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)C1CC1.[Na+]
• InChI: InChI=1S/C6H8O2.Na/c7-4-3-6(8)5-1-2-5;/h3-5,7H,1-2H2;/q;+1/p-1/b4-3+
• InChIKey: JTEQXVRLUUCHLW-BJILWQEISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-cyclopropyl-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-cyclopropyl-3-oxoprop-1-en-1-olate
• Synonyms: sodium 3-cyclopropyl-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD12547955
• PubChem SID: 164321114
• PubChem CID: 45923635

CALCULATED PROPERTIES

• Acid pKa: 8.609818
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0516195
• LogD (pH = 7.4): 1.0259687
• Log P: 1.0519565
• Molar Refractivity: 40.7697 cm^3
• Polarizability: 11.22962 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -3.596

Product Information

• Purity: 95%