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

• ChemBase ID: 113771
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: n1c(sc2c1c(OC)ccc2)NN
• Canonical SMILES: COc1cccc2c1nc(s2)NN
• InChI: InChI=1S/C8H9N3OS/c1-12-5-3-2-4-6-7(5)10-8(11-9)13-6/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: CSTCVTVRTJAYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53065-23-9
• MDL Number: MFCD04448795
• PubChem SID: 162099263
• PubChem CID: 2049834

CALCULATED PROPERTIES

• Acid pKa: 15.936459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8917799
• LogD (pH = 7.4): 1.9121965
• Log P: 2.0316932
• Molar Refractivity: 52.7719 cm^3
• Polarizability: 20.692738 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.042

Product Information

• Purity: 95+%