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

• ChemBase ID: 113786
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1c(sc2c1c(cc(c2)C)C)NN
• Canonical SMILES: NNc1sc2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C9H11N3S/c1-5-3-6(2)8-7(4-5)13-9(11-8)12-10/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: JFQZIXNOBHRGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4,6-dimethyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4,6-dimethyl-1,3-benzothiazole
• Synonyms: (4,6-Dimethyl-benzothiazol-2-yl)-hydrazine

Database IDs

• MDL Number: MFCD04448811
• PubChem SID: 162099154
• PubChem CID: 2049853

CALCULATED PROPERTIES

• Acid pKa: 15.8564415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0217397
• LogD (pH = 7.4): 3.0511227
• Log P: 3.2162073
• Molar Refractivity: 56.3911 cm^3
• Polarizability: 21.697903 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.756

Product Information

• Purity: 95+%