1,4-Benzodioxan-2-carboxylic acid - CAS 3663-80-7
Catalog: |
BB023025 |
Product Name: |
1,4-Benzodioxan-2-carboxylic acid |
CAS: |
3663-80-7 |
Synonyms: |
2,3-dihydro-1,4-benzodioxin-3-carboxylic acid; 2,3-dihydro-1,4-benzodioxine-3-carboxylic acid |
IUPAC Name: | 2,3-dihydro-1,4-benzodioxine-3-carboxylic acid |
Description: | 1,4-Benzodioxan-2-carboxylic Acid (CAS# 3663-80-7) is a compound useful in organic synthesis. |
Molecular Weight: | 180.16 |
Molecular Formula: | C9H8O4 |
Canonical SMILES: | C1C(OC2=CC=CC=C2O1)C(=O)O |
InChI: | InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11) |
InChI Key: | HMBHAQMOBKLWRX-UHFFFAOYSA-N |
Boiling Point: | 347.2 °C at 760 mmHg |
Purity: | 98.0% |
Density: | 1.379 g/cm3 |
MDL: | MFCD00084888 |
LogP: | 0.91100 |
GHS Hazard Statement: | H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020223536-A1 | Substituted cyclolakyls as modulators of the integrated stress pathway | 20190430 |
US-2020207749-A1 | Compounds for use as therapeutically active substances in the treatment of retinal diseases | 20181228 |
US-10807973-B2 | Compounds for use as therapeutically active substances in the treatment of retinal diseases | 20181228 |
WO-2020140050-A1 | N-(4-(oxazol-5-yl)phenyl)chromane-3-carboxamide derivatives and related compounds as stimulators of the production of retinal precursor cells for the treatment of neuroretinal diseases | 20181228 |
KR-20210110652-A | Compounds for use as therapeutically active substances in the treatment and/or prophylaxis of neuroretinal diseases | 20181228 |
PMID | Publication Date | Title | Journal |
20824169 | 20100831 | Cheminformatics-based drug design approach for identification of inhibitors targeting the characteristic residues of MMP-13 hemopexin domain | PloS one |
Complexity: | 204 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.04225873 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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