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1-(2,2-Dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic Acid

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Category Human immunodeficiency Virus (HIV)
CAS 1335210-23-5
Description 1-(2,2-Dimethoxyethyl)-5-methoxy-6-(methoxycarbonyl)-4-oxo-1,4-dihydropyridine-3-carboxylic Acid (CAS# 1335210-23-5) is used as an intermediate in the synthesis of GSK1265744 (I), a potent HIV integrase inhibitor.
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Product Information

Synonyms 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxo-3-pyridinecarboxylic acid; 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
IUPAC Name 1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid
Molecular Weight 315.28
Molecular Formula C13H17NO8
Canonical SMILES COC1=C(N(C=C(C1=O)C(=O)O)CC(OC)OC)C(=O)OC
InChI InChI=1S/C13H17NO8/c1-19-8(20-2)6-14-5-7(12(16)17)10(15)11(21-3)9(14)13(18)22-4/h5,8H,6H2,1-4H3,(H,16,17)
InChIKey XAXGEECGULRZGN-UHFFFAOYSA-N
Boiling Point 474.1±45.0 °C at 760 mmHg
Flash Point 240.5±28.7 °C
Purity ≥98% (HPLC)
Density 1.4±0.1 g/cm3
Solubility In Vitro:
DMSO : 100 mg/mL(317.18 mM;Need ultrasonic)
In Vivo:
1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline
Solubility: 2.5 mg/mL (7.93 mM); Suspended solution; Need ultrasonic
2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline)
Solubility: ≥ 2.5 mg/mL (7.93 mM); Clear solution
3.Add each solvent one by one:10% DMSO >> 90%corn oil
Solubility: ≥ 2.5 mg/mL (7.93 mM); Clear solution
Appearance White to off-white (Solid)
Storage Powder:
-20°C: 3 years
4°C: 2 years
In solvent:
-80°C: 6 months
-20°C: 1 month
Complexity 532
Exact Mass 315.09541650
Index Of Refraction 1.536
PSA 113.29000
Target HIV-1
Vapor Pressure 0.0±2.5 mmHg at 25°C
XLogP3-AA 0.7

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