tert-Butyl Diethylphosphonoacetate - CAS 27784-76-5
Catalog: |
BB019672 |
Product Name: |
tert-Butyl Diethylphosphonoacetate |
CAS: |
27784-76-5 |
Synonyms: |
2-diethoxyphosphorylacetic acid tert-butyl ester; tert-butyl 2-diethoxyphosphorylacetate |
IUPAC Name: | tert-butyl 2-diethoxyphosphorylacetate |
Description: | tert-Butyl Diethylphosphonoacetate (CAS# 27784-76-5) is a chemical reagent used in the synthesis of pharmaceuticals such as Clopidogrel (C587250), s prodrug anticoagulant. |
Molecular Weight: | 252.24 |
Molecular Formula: | C10H21O5P |
Canonical SMILES: | CCOP(=O)(CC(=O)OC(C)(C)C)OCC |
InChI: | InChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3 |
InChI Key: | NFEGNISFSSLEGU-UHFFFAOYSA-N |
Boiling Point: | 100-103 °C (1.5 mmHg) |
Density: | 1.074 g/cm3 |
MDL: | MFCD00075414 |
LogP: | 2.59420 |
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 |
17137369 | 20061208 | Synthesis of methylene- and difluoromethylenephosphonate analogues of uridine-4-phosphate and 3-deazauridine-4-phosphate | 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: | 252.11266076 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 252.11266076 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 61.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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