sodium (1E)-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 252788
• Molecular Formular: C11H9N2NaO2
• Molecular Mass: 224.19113
• Monoisotopic Mass: 224.05617182
• SMILES: c1(nc2c(n1C)cccc2)C(=O)/C=C/[O-].[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)c1nc2c(n1C)cccc2.[Na+]
• InChI: InChI=1S/C11H10N2O2.Na/c1-13-9-5-3-2-4-8(9)12-11(13)10(15)6-7-14;/h2-7,14H,1H3;/q;+1/p-1/b7-6+
• InChIKey: OOMJYZMFZRMGKE-UHDJGPCESA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691142
• PubChem SID: 164308698
• PubChem CID: 23717598

CALCULATED PROPERTIES

• Acid pKa: 8.236871
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5821409
• LogD (pH = 7.4): 1.5252227
• Log P: 1.584253
• Molar Refractivity: 66.9209 cm^3
• Polarizability: 22.083363 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%