5-chloro-2-hydrazinyl-4-methyl-1,3-benzothiazole

• ChemBase ID: 113783
• Molecular Formular: C8H8ClN3S
• Molecular Mass: 213.68722
• Monoisotopic Mass: 213.01274595
• SMILES: n1c2c(c(ccc2sc1NN)Cl)C
• Canonical SMILES: NNc1sc2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C8H8ClN3S/c1-4-5(9)2-3-6-7(4)11-8(12-10)13-6/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: QKNNCNAIIINUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydrazinyl-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-chloro-2-hydrazinyl-4-methyl-1,3-benzothiazole
• Synonyms: 5-Chloro-2-hydrazino-4-methyl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448808
• PubChem SID: 162099135
• PubChem CID: 2049849

CALCULATED PROPERTIES

• Acid pKa: 15.842395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1323903
• LogD (pH = 7.4): 3.1543598
• Log P: 3.3068304
• Molar Refractivity: 56.1547 cm^3
• Polarizability: 21.810518 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.974

Product Information

• Purity: 95+%