Diethyl 2-acetylglutarate - CAS 1501-06-0
Catalog: |
BB010487 |
Product Name: |
Diethyl 2-acetylglutarate |
CAS: |
1501-06-0 |
Synonyms: |
diethyl 2-acetylpentanedioate |
IUPAC Name: | diethyl 2-acetylpentanedioate |
Description: | Diethyl 2-acetylglutarate (CAS# 1501-06-0) is used in the preparation of furocoumarins as potential HIV-1 integrase inhibitors. |
Molecular Weight: | 230.26 |
Molecular Formula: | C11H18O5 |
Canonical SMILES: | CCOC(=O)CCC(C(=O)C)C(=O)OCC |
InChI: | InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3 |
InChI Key: | NNOGMCQLKMLNPL-UHFFFAOYSA-N |
Boiling Point: | 154-154 °C (11 torr) |
Density: | 1.07 g/cm3 |
MDL: | MFCD00009158 |
LogP: | 1.09800 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
15074914 | 20040416 | Access to new 2-oxofuro[2,3-b]pyrroles and 2-methylenepyrroles through the reaction of 1,2-diaza-1,3-butadienes and gamma-ketoesters | The Journal of organic chemistry |
Complexity: | 259 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 230.11542367 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 230.11542367 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 69.7 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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