ethyl 6-(decyloxy)-4-hydroxy-7-[(2,2,3,3,3-2H5)propyl]quinoline-3-carboxylate

• ChemBase ID: 157442
• Molecular Formular: C25H37NO4
• Molecular Mass: 415.56558
• Monoisotopic Mass: 415.27225867
• SMILES: CCCc1cc2c(cc1OCCCCCCCCCC)c(c(cn2)C(=O)OCC)O
• Canonical SMILES: CCCCCCCCCCOc1cc2c(cc1CCC)ncc(c2O)C(=O)OCC
• InChI: InChI=1S/C25H37NO4/c1-4-7-8-9-10-11-12-13-15-30-23-17-20-22(16-19(23)14-5-2)26-18-21(24(20)27)25(28)29-6-3/h16-18H,4-15H2,1-3H3,(H,26,27)
• InChIKey: GOWPYBBFFOLSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(decyloxy)-4-hydroxy-7-[(2,2,3,3,3-^2H₅)propyl]quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-(decyloxy)-4-hydroxy-7-[(2,2,3,3,3-^2H₅)propyl]quinoline-3-carboxylate
• Synonyms: Ethyl 6-decyloxy-7-ethoxy-d5-4-hydroxy-3-quinolinecarboxylate; Decoquinate-d5; 6-癸氧基-7-乙氧基-d5-4-羟基-3-喹啉羧酸乙酯; 氘代癸氧喹酯

Database IDs

• CAS Number: 1228182-55-5
• MDL Number: MFCD16652562
• PubChem SID: 162251579
• PubChem CID: 71312494

CALCULATED PROPERTIES

• Acid pKa: 10.743645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.073691
• LogD (pH = 7.4): 8.073623
• Log P: 8.073818
• Molar Refractivity: 120.9201 cm^3
• Polarizability: 48.362453 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C24D5H30NO5

DETAILS

Sigma Aldrich - 32552

Legal Information
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