3,4-(Methylenedioxy)cinnamic acid, predominantly trans - CAS 2373-80-0
Catalog: |
BB018166 |
Product Name: |
3,4-(Methylenedioxy)cinnamic acid, predominantly trans |
CAS: |
2373-80-0 |
Synonyms: |
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid |
IUPAC Name: | (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid |
Description: | 3,4-(Methylenedioxy)cinnamic acid, predominantly trans (CAS# 2373-80-0) is an inhibitor of the phenylpropanoid enzyme 4-hydroxycinnamoyl-CoA ligase. |
Molecular Weight: | 192.17 |
Molecular Formula: | C10H8O4 |
Canonical SMILES: | C1OC2=C(O1)C=C(C=C2)C=CC(=O)O |
InChI: | InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+ |
InChI Key: | QFQYZMGOKIROEC-DUXPYHPUSA-N |
Boiling Point: | 361.5 °C at 760 mmHg |
Purity: | > 98.0 % (T) |
Density: | 1.41 g/cm3 |
Appearance: | White to light yellow granular powder |
MDL: | MFCD00005837 |
LogP: | 1.51310 |
Vapor Pressure: | 0.0000248 [mmHg] |
GHS Hazard Statement: | H315 (92.86%): 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 |
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PMID | Publication Date | Title | Journal |
27676157 | 20161013 | Incorporation of Privileged Structures into Bevirimat Can Improve Activity against Wild-Type and Bevirimat-Resistant HIV-1 | Journal of medicinal chemistry |
22963087 | 20121011 | Enhanced anti-influenza agents conjugated with anti-inflammatory activity | Journal of medicinal chemistry |
21167710 | 20110501 | Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A) | Bioorganic & medicinal chemistry letters |
20565070 | 20100723 | An efficient and economical MTT assay for determining the antioxidant activity of plant natural product extracts and pure compounds | Journal of natural products |
19939423 | 20100201 | O-Methylation of phenylphenalenone phytoalexins in Musaacuminata and Wachendorfia thyrsiflora | Phytochemistry |
Complexity: | 249 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 192.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 192.04225873 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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