2-hydrazinyl-4-methoxy-7-methyl-1,3-benzothiazole

• ChemBase ID: 113789
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c12nc(sc1c(ccc2OC)C)NN
• Canonical SMILES: NNc1sc2c(n1)c(OC)ccc2C
• InChI: InChI=1S/C9H11N3OS/c1-5-3-4-6(13-2)7-8(5)14-9(11-7)12-10/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: LRUQUJZBMXVMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-methoxy-7-methyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4-methoxy-7-methyl-1,3-benzothiazole
• Synonyms: 2-Hydrazino-4-methoxy-7-methyl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD04448814
• PubChem SID: 162099268
• PubChem CID: 2049856

CALCULATED PROPERTIES

• Acid pKa: 16.30575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4730663
• LogD (pH = 7.4): 2.4991207
• Log P: 2.5451145
• Molar Refractivity: 57.8131 cm^3
• Polarizability: 22.45491 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.338

Product Information

• Purity: 95+%