2-(thiophen-2-yl)quinoline-4-carbohydrazide

• ChemBase ID: 27261
• Molecular Formular: C14H11N3OS
• Molecular Mass: 269.32164
• Monoisotopic Mass: 269.06228299
• SMILES: c1(cc(nc2c1cccc2)c1sccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1cccs1
• InChI: InChI=1S/C14H11N3OS/c15-17-14(18)10-8-12(13-6-3-7-19-13)16-11-5-2-1-4-9(10)11/h1-8H,15H2,(H,17,18)
• InChIKey: RRFXBVGSSZEUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)quinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(thiophen-2-yl)quinoline-4-carbohydrazide
• Synonyms: 2-Thien-2-ylquinoline-4-carbohydrazide; 2-Thiophen-2-yl-quinoline-4-carboxylic acid hydrazide

Database IDs

• CAS Number: 39072-28-1
• MDL Number: MFCD01812612
• PubChem SID: 160990568
• PubChem CID: 5102481

CALCULATED PROPERTIES

• Acid pKa: 14.653449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4945033
• LogD (pH = 7.4): 2.4952788
• Log P: 2.4952888
• Molar Refractivity: 75.1959 cm^3
• Polarizability: 30.84578 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.709

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%