2-(4-chlorophenyl)-8-methylquinoline-4-carbohydrazide

• ChemBase ID: 27311
• Molecular Formular: C17H14ClN3O
• Molecular Mass: 311.76556
• Monoisotopic Mass: 311.08253976
• SMILES: n1c2c(c(cc1c1ccc(cc1)Cl)C(=O)NN)cccc2C
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H14ClN3O/c1-10-3-2-4-13-14(17(22)21-19)9-15(20-16(10)13)11-5-7-12(18)8-6-11/h2-9H,19H2,1H3,(H,21,22)
• InChIKey: LLSUZNKOPSQNHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-8-methylquinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(4-chlorophenyl)-8-methylquinoline-4-carbohydrazide
• Synonyms: 2-(4-Chlorophenyl)-8-methylquinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420457
• PubChem SID: 160990618
• PubChem CID: 4469345

CALCULATED PROPERTIES

• Acid pKa: 14.894624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.834666
• LogD (pH = 7.4): 3.835595
• Log P: 3.8356068
• Molar Refractivity: 88.152 cm^3
• Polarizability: 35.814938 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false