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

• ChemBase ID: 44130
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c1(nc2c(s1)cc(cc2)OC)NN
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NN
• InChI: InChI=1S/C8H9N3OS/c1-12-5-2-3-6-7(4-5)13-8(10-6)11-9/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: QAMZBKMFWQSHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-6-methoxy-1,3-benzothiazole
• Synonyms: 2-Hydrazino-6-methoxy-1,3-benzothiazole; (6-Methoxy-benzothiazol-2-yl)-hydrazine; 2-hydrazinyl-6-methoxybenzo[d]thiazole

Database IDs

• CAS Number: 20174-70-3
• MDL Number: MFCD01439956
• PubChem SID: 162048893
• PubChem CID: 1987846

CALCULATED PROPERTIES

• Acid pKa: 15.623433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6571536
• LogD (pH = 7.4): 1.6807029
• Log P: 2.0316932
• Molar Refractivity: 52.7719 cm^3
• Polarizability: 20.686357 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 167 °C; 164-167°C
• Partition Coefficient: 1.081

Safety Information

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

Product Information

• Purity: >95%; 95+%