2-hydrazinyl-6-(propan-2-yl)-1,3-benzothiazole

• ChemBase ID: 113776
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: c1(nc2c(s1)cc(cc2)C(C)C)NN
• Canonical SMILES: NNc1nc2c(s1)cc(cc2)C(C)C
• InChI: InChI=1S/C10H13N3S/c1-6(2)7-3-4-8-9(5-7)14-10(12-8)13-11/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: XPOBNKLISUTFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-6-(propan-2-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-6-isopropyl-1,3-benzothiazole
• Synonyms: 2-Hydrazino-6-isopropyl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448801
• PubChem SID: 162098890
• PubChem CID: 2049841

CALCULATED PROPERTIES

• Acid pKa: 4.1916947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0457962
• LogD (pH = 7.4): 3.0662894
• Log P: 3.4343736
• Molar Refractivity: 60.4995 cm^3
• Polarizability: 23.623434 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.268

Product Information

• Purity: 95+%