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

• ChemBase ID: 113777
• Molecular Formular: C11H15N3S
• Molecular Mass: 221.3219
• Monoisotopic Mass: 221.0986685
• SMILES: c1(nc2c(s1)cc(cc2)CCCC)NN
• Canonical SMILES: CCCCc1ccc2c(c1)sc(n2)NN
• InChI: InChI=1S/C11H15N3S/c1-2-3-4-8-5-6-9-10(7-8)15-11(13-9)14-12/h5-7H,2-4,12H2,1H3,(H,13,14)
• InChIKey: VYVWGAHDVKULNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-2-hydrazinyl-1,3-benzothiazole
• IUPAC Traditional name: 6-butyl-2-hydrazinyl-1,3-benzothiazole
• Synonyms: 6-Butyl-2-hydrazino-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04971775
• PubChem SID: 162098721
• PubChem CID: 2049842

CALCULATED PROPERTIES

• Acid pKa: 4.19873
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6480923
• LogD (pH = 7.4): 3.6689117
• Log P: 4.036492
• Molar Refractivity: 65.1529 cm^3
• Polarizability: 25.468676 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.782

Product Information

• Purity: 95+%