6-chloro-2-hydrazinyl-1H-1,3-benzodiazole

• ChemBase ID: 33323
• Molecular Formular: C7H7ClN4
• Molecular Mass: 182.61028
• Monoisotopic Mass: 182.03592392
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)NN
• Canonical SMILES: NNc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C7H7ClN4/c8-4-1-2-5-6(3-4)11-7(10-5)12-9/h1-3H,9H2,(H2,10,11,12)
• InChIKey: JPTALZFUWVAOON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-hydrazinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-hydrazinyl-3H-1,3-benzodiazole
• Synonyms: 6-Chloro-2-hydrazino-1H-benzimidazole

Database IDs

• CAS Number: 99122-11-9
• MDL Number: MFCD11053045
• PubChem SID: 160996630
• PubChem CID: 13472472

CALCULATED PROPERTIES

• Acid pKa: 11.529481
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1058719
• LogD (pH = 7.4): 1.901273
• Log P: 1.9394413
• Molar Refractivity: 48.9533 cm^3
• Polarizability: 19.06643 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false