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

• ChemBase ID: 113794
• Molecular Formular: C8H8ClN3OS
• Molecular Mass: 229.68662
• Monoisotopic Mass: 229.00766057
• SMILES: c12c(sc(n1)NN)c(ccc2OC)Cl
• Canonical SMILES: NNc1sc2c(n1)c(OC)ccc2Cl
• InChI: InChI=1S/C8H8ClN3OS/c1-13-5-3-2-4(9)7-6(5)11-8(12-10)14-7/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: XRWIIAACHZRIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-hydrazinyl-4-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 7-chloro-2-hydrazinyl-4-methoxy-1,3-benzothiazole
• Synonyms: 7-Chloro-2-hydrazino-4-methoxy-1,3-benzothiazole

Database IDs

• MDL Number: MFCD09743041
• PubChem SID: 162098940
• PubChem CID: 42281359

CALCULATED PROPERTIES

• Acid pKa: 15.903567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.510755
• LogD (pH = 7.4): 2.5288022
• Log P: 2.635738
• Molar Refractivity: 57.5767 cm^3
• Polarizability: 22.611313 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.632

Product Information

• Purity: 95+%