2,3-dihydro-1-benzothiophene-2-carbohydrazide hydrochloride

• ChemBase ID: 245796
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: S1C(C(=O)NN)Cc2c1cccc2.Cl
• Canonical SMILES: NNC(=O)C1Cc2c(S1)cccc2.Cl
• InChI: InChI=1S/C9H10N2OS.ClH/c10-11-9(12)8-5-6-3-1-2-4-7(6)13-8;/h1-4,8H,5,10H2,(H,11,12);1H
• InChIKey: MYANYADAQXHNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzothiophene-2-carbohydrazide hydrochloride
• IUPAC Traditional name: 2,3-dihydro-1-benzothiophene-2-carbohydrazide hydrochloride
• Synonyms: 2,3-dihydro-1-benzothiophene-2-carbohydrazide hydrochloride

Database IDs

• MDL Number: MFCD23144152
• PubChem SID: 164301706
• PubChem CID: 71757803

CALCULATED PROPERTIES

• Acid pKa: 12.410938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.91414636
• LogD (pH = 7.4): 0.9165047
• Log P: 0.91653883
• Molar Refractivity: 54.4103 cm^3
• Polarizability: 20.801311 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%