1,4-Benzodioxan-6-carboxaldehyde - CAS 29668-44-8
Catalog: |
BB020263 |
Product Name: |
1,4-Benzodioxan-6-carboxaldehyde |
CAS: |
29668-44-8 |
Synonyms: |
2,3-dihydro-1,4-benzodioxine-6-carbaldehyde |
IUPAC Name: | 2,3-dihydro-1,4-benzodioxine-6-carbaldehyde |
Description: | 1,4-Benzodioxane-6-carboxaldehyde was screened as a fragment for inhibitors of PDEA using enthalpy arrays and X-ray crystallography. 1,4-Benzodioxane-6-carboxaldehyde have also been used as an intermediate in the synthesis of a new class of Dopamine D3 and D4 receptor antagonists. |
Molecular Weight: | 164.16 |
Molecular Formula: | C9H8O3 |
Canonical SMILES: | C1COC2=C(O1)C=CC(=C2)C=O |
InChI: | InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2 |
InChI Key: | CWKXDPPQCVWXAG-UHFFFAOYSA-N |
Boiling Point: | 105 ℃ |
Melting Point: | 50-52 ℃ |
Purity: | 98 % |
Density: | 1.262 g/cm3 |
Appearance: | Yellowish-beige powder and chunks |
MDL: | MFCD00010092 |
LogP: | 1.27030 |
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 |
Publication Number | Title | Priority Date |
WO-2021114314-A1 | Novel heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases | 20191214 |
WO-2021115489-A1 | Novel heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases | 20191214 |
WO-2021115413-A1 | Neuromuscular-blocking drug and preparation method therefor | 20191211 |
WO-2020254552-A2 | Substituted pyrrolidine amides v | 20190619 |
WO-2020194138-A1 | An improved process for the preparation of eliglustat and its intermediate | 20190322 |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.047344113 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.047344113 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 35.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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