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

• ChemBase ID: 113790
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: c12c(sc(n1)NN)c(ccc2OC)OC
• Canonical SMILES: NNc1sc2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C9H11N3O2S/c1-13-5-3-4-6(14-2)8-7(5)11-9(12-10)15-8/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: NGCXFFALBLQRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4,7-dimethoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4,7-dimethoxy-1,3-benzothiazole
• Synonyms: 2-Hydrazino-4,7-dimethoxy-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448815
• PubChem SID: 162099019
• PubChem CID: 2049857

CALCULATED PROPERTIES

• Acid pKa: 16.444405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8238057
• LogD (pH = 7.4): 1.846888
• Log P: 1.8740219
• Molar Refractivity: 59.2351 cm^3
• Polarizability: 23.22998 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.996

Product Information

• Purity: 95+%