2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetohydrazide

• ChemBase ID: 101865
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(sc2c(c1C)cc(cc2)Cl)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C11H11ClN2OS/c1-6-8-4-7(12)2-3-9(8)16-10(6)5-11(15)14-13/h2-4H,5,13H2,1H3,(H,14,15)
• InChIKey: CYLRKJRHCJPBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetohydrazide
• IUPAC Traditional name: 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetohydrazide
• Synonyms: 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetohydrazide

Database IDs

• MDL Number: MFCD01935462
• PubChem SID: 162088379
• PubChem CID: 2824184

CALCULATED PROPERTIES

• Acid pKa: 12.175249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6317384
• LogD (pH = 7.4): 2.6334772
• Log P: 2.633506
• Molar Refractivity: 66.6421 cm^3
• Polarizability: 26.433039 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%