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

• ChemBase ID: 113775
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c1(nc2c(s1)cc(cc2)CC)NN
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)NN
• InChI: InChI=1S/C9H11N3S/c1-2-6-3-4-7-8(5-6)13-9(11-7)12-10/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: FZYGETZYQLYTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 6-ethyl-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 6-Ethyl-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04971774
• PubChem SID: 162098921
• PubChem CID: 2049840

CALCULATED PROPERTIES

• Acid pKa: 4.2024765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.759154
• LogD (pH = 7.4): 2.7801492
• Log P: 3.1473544
• Molar Refractivity: 55.9509 cm^3
• Polarizability: 21.779324 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.898

Product Information

• Purity: 95+%