(Z)-2,3-dichlorobenzene-1-carbohydrazonoyl cyanide

• ChemBase ID: 167129
• Molecular Formular: C9H7Cl2N5
• Molecular Mass: 256.09138
• Monoisotopic Mass: 255.00785061
• SMILES: c1(cccc(c1Cl)/C(=N/N=C(N)N)/C#N)Cl
• Canonical SMILES: N#C/C(=N\N=C(N)N)/c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl2N5/c10-6-3-1-2-5(8(6)11)7(4-12)15-16-9(13)14/h1-3H,(H4,13,14,16)/b15-7+
• InChIKey: BXDSJOGMJUKSAE-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2,3-dichlorobenzene-1-carbohydrazonoyl cyanide
• IUPAC Traditional name: (Z)-2,3-dichlorobenzene-1-carbohydrazonoyl cyanide
• Synonyms: 2-[Cyano(2,3-dichlorophenyl)methylene]hydrazinecarboximidamide; 2-(2,3-Dichlorphenyl)-2-(guanidinylimino)acetonitrile

Database IDs

• CAS Number: 84689-20-3
• PubChem SID: 162261262
• PubChem CID: 6366499

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7421325
• LogD (pH = 7.4): 1.7424498
• Log P: 1.7424538
• Molar Refractivity: 62.7456 cm^3
• Polarizability: 23.29942 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D435717

An intermediate in the synthesis of the drug Lamotrigine (L173250).

REFERENCES

• Queiroz, M., et al.: J. Chrom. Sci., 40, 219 (2002)