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

• ChemBase ID: 113787
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1c(sc2c1c(ccc2C)C)NN
• Canonical SMILES: NNc1nc2c(s1)c(C)ccc2C
• InChI: InChI=1S/C9H11N3S/c1-5-3-4-6(2)8-7(5)11-9(12-10)13-8/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: JDPZTUCZLBRFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4,7-dimethyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4,7-dimethyl-1,3-benzothiazole
• Synonyms: 2-Hydrazino-4,7-dimethyl-1,3-benzothiazole; 2-hydrazinyl-4,7-dimethylbenzo[d]thiazole

Database IDs

• MDL Number: MFCD04448812
• PubChem SID: 162099267
• PubChem CID: 2049854

CALCULATED PROPERTIES

• Acid pKa: 16.137693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1137352
• LogD (pH = 7.4): 3.1493096
• Log P: 3.2162073
• Molar Refractivity: 56.3911 cm^3
• Polarizability: 21.701056 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.68

Product Information

• Purity: 95+%