2-(quinolin-8-ylsulfanyl)acetohydrazide

• ChemBase ID: 232270
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: C(=O)(NN)CSc1c2ncccc2ccc1
• Canonical SMILES: NNC(=O)CSc1cccc2c1nccc2
• InChI: InChI=1S/C11H11N3OS/c12-14-10(15)7-16-9-5-1-3-8-4-2-6-13-11(8)9/h1-6H,7,12H2,(H,14,15)
• InChIKey: VLEPVICXHRXSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-8-ylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-(quinolin-8-ylsulfanyl)acetohydrazide
• Synonyms: (Quinolin-8-ylsulfanyl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD01542347
• PubChem SID: 164288180
• PubChem CID: 783120

CALCULATED PROPERTIES

• Acid pKa: 12.490559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81484854
• LogD (pH = 7.4): 0.82225055
• Log P: 0.8223487
• Molar Refractivity: 65.2767 cm^3
• Polarizability: 26.32092 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%