4,6-dichloro-2-hydrazinyl-1,3-benzothiazole

• ChemBase ID: 113781
• Molecular Formular: C7H5Cl2N3S
• Molecular Mass: 234.1057
• Monoisotopic Mass: 232.95812354
• SMILES: n1c2c(sc1NN)cc(cc2Cl)Cl
• Canonical SMILES: NNc1sc2c(n1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C7H5Cl2N3S/c8-3-1-4(9)6-5(2-3)13-7(11-6)12-10/h1-2H,10H2,(H,11,12)
• InChIKey: PSWGGTWZGYTYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 4,6-dichloro-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 4,6-Dichloro-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448806
• PubChem SID: 162098994
• PubChem CID: 2049847

CALCULATED PROPERTIES

• Acid pKa: 3.8872654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0545697
• LogD (pH = 7.4): 3.0648823
• Log P: 3.3974538
• Molar Refractivity: 55.9183 cm^3
• Polarizability: 21.997229 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.344

Product Information

• Purity: 95+%