methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase ID: 156927
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(c2=O)C(=O)OC
• Canonical SMILES: CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(c2=O)C(=O)OC
• InChI: InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
• InChIKey: NNOPDLNHPOLRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC Traditional name: nequinate
• Synonyms: Methyl 7-(benzyloxy)-6-butyl-1,4-dihydro-4-oxo-3-quinolinecarboxylate; Methyl benzoquate; Nequinate; 7-(苄氧基)-6-丁基-1,4-二氢-4-氧代-3-喹啉羧酸甲酯; 萘喹酯; 甲氧苄喹酯

Database IDs

• CAS Number: 13997-19-8
• EC Number: 237-796-6
• MDL Number: MFCD00867198
• PubChem SID: 162251064
• PubChem CID: 26383

CALCULATED PROPERTIES

• Acid pKa: 6.153908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2480803
• LogD (pH = 7.4): 4.3339844
• Log P: 5.33033
• Molar Refractivity: 105.7821 cm^3
• Polarizability: 39.91137 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C22H23NO4

DETAILS

Sigma Aldrich - 33448

Legal Information
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