4,7-dichloro-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 113782
• Molecular Formular: C7H5Cl2N3S
• Molecular Mass: 234.1057
• Monoisotopic Mass: 232.95812354
• SMILES: c12c(sc(n1)NN)c(ccc2Cl)Cl
• Canonical SMILES: NNc1nc2c(s1)c(Cl)ccc2Cl
• InChI: InChI=1S/C7H5Cl2N3S/c8-3-1-2-4(9)6-5(3)11-7(12-10)13-6/h1-2H,10H2,(H,11,12)
• InChIKey: RRAGSBRZTNXWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 4,7-dichloro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 4,7-Dichloro-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448807
• PubChem SID: 162099266
• PubChem CID: 2049848

CALCULATED PROPERTIES

• Acid pKa: 3.856293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0853972
• LogD (pH = 7.4): 3.0950096
• Log P: 3.3974538
• Molar Refractivity: 55.9183 cm^3
• Polarizability: 22.01341 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.268

Product Information

• Purity: 95+%