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

• ChemBase ID: 113770
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1c(sc2c1c(ccc2)CC)NN
• Canonical SMILES: CCc1cccc2c1nc(s2)NN
• InChI: InChI=1S/C9H11N3S/c1-2-6-4-3-5-7-8(6)11-9(12-10)13-7/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: BNZGZZYSWJVHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04448794
• PubChem SID: 162098842
• PubChem CID: 2771027

CALCULATED PROPERTIES

• Acid pKa: 15.773235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9411812
• LogD (pH = 7.4): 2.963735
• Log P: 3.1473544
• Molar Refractivity: 55.9509 cm^3
• Polarizability: 21.780546 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.85

Product Information

• Purity: 95+%