2-(3-methoxyphenyl)-6-methylquinoline-4-carbohydrazide

• ChemBase ID: 27304
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(c2c(nc(c1)c1cc(OC)ccc1)ccc(c2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cc(C)cc2)c1cccc(c1)OC
• InChI: InChI=1S/C18H17N3O2/c1-11-6-7-16-14(8-11)15(18(22)21-19)10-17(20-16)12-4-3-5-13(9-12)23-2/h3-10H,19H2,1-2H3,(H,21,22)
• InChIKey: MJESMNVPNAIFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-6-methylquinoline-4-carbohydrazide
• IUPAC Traditional name: 2-(3-methoxyphenyl)-6-methylquinoline-4-carbohydrazide
• Synonyms: 2-(3-Methoxyphenyl)-6-methylquinoline-4-carbohydrazide

Database IDs

• MDL Number: MFCD03420407
• PubChem SID: 160990611
• PubChem CID: 4511379

CALCULATED PROPERTIES

• Acid pKa: 14.845103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0729442
• LogD (pH = 7.4): 3.073879
• Log P: 3.073891
• Molar Refractivity: 89.8104 cm^3
• Polarizability: 36.494568 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false