1,4-Benzodioxan-5-carboxylic Acid - CAS 4442-53-9
Catalog: |
BB025607 |
Product Name: |
1,4-Benzodioxan-5-carboxylic Acid |
CAS: |
4442-53-9 |
Synonyms: |
2,3-dihydro-1,4-benzodioxin-5-carboxylic acid; 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
IUPAC Name: | 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Description: | 1,4-Benzodioxan-5-carboxylic Acid (CAS# 4442-53-9) is a useful research chemical. |
Molecular Weight: | 180.16 |
Molecular Formula: | C9H8O4 |
Canonical SMILES: | C1COC2=C(C=CC=C2O1)C(=O)O |
InChI: | InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11) |
InChI Key: | VCLSWKVAHAJSFL-UHFFFAOYSA-N |
Boiling Point: | 334.1 °C at 760 mmHg |
Density: | 1.376 g/cm3 |
MDL: | MFCD00239415 |
LogP: | 1.15600 |
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-2021208963-A1 | Bcl-2 inhibitor | 20200415 |
WO-2021083182-A1 | Uricosuric agent, synthetic method therefor, and pharmaceutical application thereof | 20191028 |
KR-20200090636-A | A pyrrolopyrimidine derivatives, and pharmaceutical composition for use in preventing or treating protein kinase related disease as an active ingredient | 20190118 |
WO-2020149723-A1 | Pyrrolopyrimidine derivative, and pharmaceutical composition for preventing or treating protein kinase-related disease comprising same as active ingredient | 20190118 |
CN-111377934-A | Heterocyclic compound, preparation and application thereof | 20181229 |
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: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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