2-hydrazinyl-6-methyl-1,3-benzothiazole

• ChemBase ID: 43722
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(nc2c(s1)cc(cc2)C)NN
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C8H9N3S/c1-5-2-3-6-7(4-5)12-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: FKQJZJBFHUUYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-6-methyl-1,3-benzothiazole
• Synonyms: (6-Methyl-benzothiazol-2-yl)-hydrazine; 2-Hydrazino-6-methyl-1,3-benzothiazole

Database IDs

• CAS Number: 20174-69-0
• MDL Number: MFCD04448800
• PubChem SID: 162048485
• PubChem CID: 2049839

CALCULATED PROPERTIES

• Acid pKa: 4.2134395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.314942
• LogD (pH = 7.4): 2.3364596
• Log P: 2.7027857
• Molar Refractivity: 51.3499 cm^3
• Polarizability: 19.93564 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C; 220°C
• Partition Coefficient: 1.423

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%