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

• ChemBase ID: 113769
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: n1c(sc2c1c(ccc2)C)NN
• Canonical SMILES: NNc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C8H9N3S/c1-5-3-2-4-6-7(5)10-8(11-9)12-6/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: DYWNRVWOUASMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4-methyl-1,3-benzothiazole
• Synonyms: (4-Methyl-benzothiazol-2-yl)-hydrazine

Database IDs

• CAS Number: 20174-68-9
• MDL Number: MFCD04448793
• PubChem SID: 162098565
• PubChem CID: 88394

CALCULATED PROPERTIES

• Acid pKa: 15.794989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5059397
• LogD (pH = 7.4): 2.5295198
• Log P: 2.7027857
• Molar Refractivity: 51.3499 cm^3
• Polarizability: 19.9368 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.384

Product Information

• Purity: 95+%