2-(quinolin-4-ylsulfanyl)acetohydrazide

• ChemBase ID: 811035
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: C(C(=O)NN)Sc1c2c(cccc2)ncc1
• Canonical SMILES: NNC(=O)CSc1ccnc2c1cccc2
• InChI: InChI=1S/C11H11N3OS/c12-14-11(15)7-16-10-5-6-13-9-4-2-1-3-8(9)10/h1-6H,7,12H2,(H,14,15)
• InChIKey: OHRFIYJVBXXKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-4-ylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-(quinolin-4-ylsulfanyl)acetohydrazide
• Synonyms: (QUINOLIN-4-YLSULFANYL)-ACETIC ACID HYDRAZIDE

Database IDs

• CAS Number: 885278-19-3

CALCULATED PROPERTIES

• Acid pKa: 12.477923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78568345
• LogD (pH = 7.4): 0.8218647
• Log P: 0.8223487
• Molar Refractivity: 65.2767 cm^3
• Polarizability: 26.316833 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%