2-Aminomethyl-1,4-benzodioxane - CAS 4442-59-5
Catalog: |
BB025609 |
Product Name: |
2-Aminomethyl-1,4-benzodioxane |
CAS: |
4442-59-5 |
Synonyms: |
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine; 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine |
IUPAC Name: | 2,3-dihydro-1,4-benzodioxin-3-ylmethanamine |
Description: | 2-Aminomethyl-1,4-benzodioxane (CAS# 4442-59-5) is used in the synthesis of N-substituted (dihydrobenzodioxinyl)methylamine derivatives as D2 antagonists/5-HT1A partial agonists with potential as atypical antipsychotic agents in relation to affinity for α1 adrenoceptors. |
Molecular Weight: | 165.19 |
Molecular Formula: | C9H11NO2 |
Canonical SMILES: | C1C(OC2=CC=CC=C2O1)CN |
InChI: | InChI=1S/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2 |
InChI Key: | JHNURUNMNRSGRO-UHFFFAOYSA-N |
Boiling Point: | 105-110 °C / 3 mmHg |
Density: | 1.1679 g/mL at 25°C |
Appearance: | Colorless viscous |
MDL: | MFCD00203985 |
LogP: | 1.48540 |
GHS Hazard Statement: | H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CZ-202094-A3 | Solid salt forms of elafibranor | 20200224 |
US-2020283444-A1 | Substituted fused pyrimidine compounds and uses thereof | 20170802 |
KR-101893879-B1 | Novel CDK inhibitory compounds, preparation method thereof, pharmaceutical composition for use in preventing or treating CDK relating diseases containing the same as an active ingredient | 20170331 |
AU-2017263657-A1 | Adrenergic receptor modulating compounds and methods of using the same | 20160513 |
EP-3454845-A1 | Adrenergic receptor modulating compounds and methods of using the same | 20160513 |
PMID | Publication Date | Title | Journal |
19666221 | 20090915 | New Ras CAAX mimetics: design, synthesis, antiproliferative activity, and RAS prenylation inhibition | Bioorganic & medicinal chemistry letters |
Complexity: | 152 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 165.078978594 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 165.078978594 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.5 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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