sodium (1E)-3-(2H-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 234459
• Molecular Formular: C10H7NaO4
• Molecular Mass: 214.14995
• Monoisotopic Mass: 214.02420299
• SMILES: c12cc(C(=O)/C=C/[O-])ccc1OCO2.[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)c1ccc2c(c1)OCO2.[Na+]
• InChI: InChI=1S/C10H8O4.Na/c11-4-3-8(12)7-1-2-9-10(5-7)14-6-13-9;/h1-5,11H,6H2;/q;+1/p-1/b4-3+
• InChIKey: OYOIWCSSSIEVTD-BJILWQEISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-(2H-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-(2H-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium (1E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD06671623
• PubChem SID: 164290369
• PubChem CID: 23670806

CALCULATED PROPERTIES

• Acid pKa: 7.5857835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3164585
• LogD (pH = 7.4): 1.1020933
• Log P: 1.3200073
• Molar Refractivity: 59.4034 cm^3
• Polarizability: 18.51354 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%