sodium (1Z)-2-cyano-1-(oxolan-2-yl)eth-1-en-1-olate

• ChemBase ID: 265454
• Molecular Formular: C7H8NNaO2
• Molecular Mass: 161.13369
• Monoisotopic Mass: 161.04527278
• SMILES: N#C/C=C(\[O-])/C1OCCC1.[Na+]
• Canonical SMILES: N#C/C=C(/C1CCCO1)\[O-].[Na+]
• InChI: InChI=1S/C7H9NO2.Na/c8-4-3-6(9)7-2-1-5-10-7;/h3,7,9H,1-2,5H2;/q;+1/p-1/b6-3-
• InChIKey: CKAUZTNWMYUBKC-AQPBACSKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1Z)-2-cyano-1-(oxolan-2-yl)eth-1-en-1-olate
• IUPAC Traditional name: sodium (1Z)-2-cyano-1-(oxolan-2-yl)eth-1-en-1-olate
• Synonyms: sodium (1Z)-2-cyano-1-(oxolan-2-yl)eth-1-en-1-olate

Database IDs

• MDL Number: MFCD14705756
• PubChem SID: 164321364
• PubChem CID: 47002406

CALCULATED PROPERTIES

• Acid pKa: 5.6556654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07122577
• LogD (pH = 7.4): -1.4437534
• Log P: 0.3012708
• Molar Refractivity: 48.1239 cm^3
• Polarizability: 13.55452 Å^3
• Polar Surface Area: 56.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -3.917

Product Information

• Purity: 95%