2-hydrazinyl-5,6-dimethoxy-1,3-benzothiazole

• ChemBase ID: 113964
• Molecular Formular: C9H11N3O2S
• Molecular Mass: 225.26754
• Monoisotopic Mass: 225.05719761
• SMILES: n1c(sc2c1cc(c(c2)OC)OC)NN
• Canonical SMILES: NNc1nc2c(s1)cc(c(c2)OC)OC
• InChI: InChI=1S/C9H11N3O2S/c1-13-6-3-5-8(4-7(6)14-2)15-9(11-5)12-10/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: JTAWLKKWAHXULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-5,6-dimethoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-5,6-dimethoxy-1,3-benzothiazole
• Synonyms: 2-hydrazino-5,6-dimethoxy-1,3-benzothiazole

Database IDs

• MDL Number: MFCD06809779
• PubChem SID: 162100152
• PubChem CID: 7059201

CALCULATED PROPERTIES

• Acid pKa: 15.679221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5336213
• LogD (pH = 7.4): 1.5785352
• Log P: 1.8740219
• Molar Refractivity: 59.2351 cm^3
• Polarizability: 23.21521 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.82

Product Information

• Purity: 95%