2-[(7-chloroquinolin-4-yl)sulfanyl]acetohydrazide

• ChemBase ID: 91900
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: n1ccc(c2c1cc(cc2)Cl)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C11H10ClN3OS/c12-7-1-2-8-9(5-7)14-4-3-10(8)17-6-11(16)15-13/h1-5H,6,13H2,(H,15,16)
• InChIKey: CSWAIRKDKKYBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloroquinolin-4-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(7-chloroquinolin-4-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(7-Chloroquinolin-4-yl)thio]acetohydrazide 97%

Database IDs

• MDL Number: MFCD02180374
• PubChem SID: 162078598
• PubChem CID: 2735818

CALCULATED PROPERTIES

• Acid pKa: 11.719021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4189205
• LogD (pH = 7.4): 1.4262797
• Log P: 1.4263934
• Molar Refractivity: 70.0815 cm^3
• Polarizability: 28.171978 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-216°C

Safety Information

• Storage Warning: Irritant