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

• ChemBase ID: 113772
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: n1c(sc2c1c(OCC)ccc2)NN
• Canonical SMILES: CCOc1cccc2c1nc(s2)NN
• InChI: InChI=1S/C9H11N3OS/c1-2-13-6-4-3-5-7-8(6)11-9(12-10)14-7/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: JMUUSQSFBDDCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 4-ethoxy-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 4-Ethoxy-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448796
• PubChem SID: 162098993
• PubChem CID: 2049835

CALCULATED PROPERTIES

• Molar Refractivity: 57.5205 cm^3
• Polarizability: 22.533012 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.929744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.246764
• LogD (pH = 7.4): 2.267021
• Log P: 2.3885012

PROPERTIES

Physical Property

• Partition Coefficient: 1.383

Product Information

• Purity: 95+%