3-Methylbenzo[b]thiophene-2-carboxaldehyde - CAS 22053-74-3
Catalog: |
BB017326 |
Product Name: |
3-Methylbenzo[b]thiophene-2-carboxaldehyde |
CAS: |
22053-74-3 |
Synonyms: |
3-methyl-1-benzothiophene-2-carbaldehyde |
IUPAC Name: | 3-methyl-1-benzothiophene-2-carbaldehyde |
Description: | Benzothiophene derivatives are GluR6 antagonists useful for the treatment of disorders of the central nervous system. |
Molecular Weight: | 176.23 |
Molecular Formula: | C10H8OS |
Canonical SMILES: | CC1=C(SC2=CC=CC=C12)C=O |
InChI: | InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3 |
InChI Key: | DRZGHNXLEQHVHB-UHFFFAOYSA-N |
Boiling Point: | 318.9 °C at 760 mmHg |
Density: | 1.25 g/cm3 |
Appearance: | Solid |
MDL: | MFCD00052307 |
LogP: | 3.02220 |
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-2021123372-A1 | Novel compounds and their use | 20191219 |
AU-2016336437-A1 | Compounds, compositions, and methods for modulating CFTR | 20151006 |
AU-2016336437-B2 | Compounds, compositions, and methods for modulating CFTR | 20151006 |
CA-3000483-A1 | Compounds, compositions, and methods for modulating cftr | 20151006 |
EP-3359536-A1 | Compounds, compositions, and methods for modulating cftr | 20151006 |
Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.02958605 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.02958605 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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