sodium (E)-1-methyl-1H-1,3-benzodiazole-2-carbonimidoyl cyanide

• ChemBase ID: 113328
• Molecular Formular: C10H7N4NaO
• Molecular Mass: 222.17855
• Monoisotopic Mass: 222.05175515
• SMILES: c1(nc2c(n1C)cccc2)/C(=N/[O-])/C#N.[Na+]
• Canonical SMILES: [O-]/N=C(/c1nc2c(n1C)cccc2)\C#N.[Na+]
• InChI: InChI=1S/C10H8N4O.Na/c1-14-9-5-3-2-4-7(9)12-10(14)8(6-11)13-15;/h2-5,15H,1H3;/q;+1/p-1/b13-8+
• InChIKey: ZTQVFYXGCKRDOH-FNXZNAJJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (E)-1-methyl-1H-1,3-benzodiazole-2-carbonimidoyl cyanide
• IUPAC Traditional name: sodium (E)-1-methyl-1,3-benzodiazole-2-carbonimidoyl cyanide
• Synonyms: Sodium oxo-imino-(1-methyl-1H-benzoimidazol-2-yl)-acetonitrile

Database IDs

• MDL Number: MFCD02669626
• PubChem SID: 162099049
• PubChem CID: 23670907

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.3780544
• Log P: 1.612062
• Molar Refractivity: 53.2194 cm^3
• Polarizability: 20.980385 Å^3
• Polar Surface Area: 77.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.8942094
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0282048

PROPERTIES

Physical Property

• Partition Coefficient: 1.173

Product Information

• Purity: 95+%
• Salt Data: Na+