2-hydrazinyl-6-nitro-1,3-benzothiazole

• ChemBase ID: 43213
• Molecular Formular: C7H6N4O2S
• Molecular Mass: 210.21314
• Monoisotopic Mass: 210.02114645
• SMILES: c1c(cc2c(c1)nc(s2)NN)[N+](=O)[O-]
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O2S/c8-10-7-9-5-2-1-4(11(12)13)3-6(5)14-7/h1-3H,8H2,(H,9,10)
• InChIKey: HCIQJRCGPLSQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-nitro-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-6-nitro-1,3-benzothiazole
• Synonyms: 2-Hydrazino-6-nitro-1,3-benzothiazole

Database IDs

• CAS Number: 30710-21-5
• MDL Number: MFCD00022864
• PubChem SID: 162047976
• PubChem CID: 4016318

CALCULATED PROPERTIES

• Acid pKa: 3.7809093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7270056
• LogD (pH = 7.4): 1.7350932
• Log P: 2.1293485
• Molar Refractivity: 53.6334 cm^3
• Polarizability: 20.100586 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 274 °C; 273-274°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%