(E)-3-(5-Bromo-2-furanyl)acrylic Acid - CAS 111252-31-4
Catalog: |
BB002744 |
Product Name: |
(E)-3-(5-Bromo-2-furanyl)acrylic Acid |
CAS: |
111252-31-4 |
Synonyms: |
(E)-3-(5-bromo-2-furanyl)-2-propenoic acid; (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid |
IUPAC Name: | (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid |
Description: | (E)-3-(5-Bromo-2-furanyl)acrylic Acid (CAS# 111252-31-4) is a useful research chemical. |
Molecular Weight: | 217.02 |
Molecular Formula: | C7H5BrO3 |
Canonical SMILES: | C1=C(OC(=C1)Br)C=CC(=O)O |
InChI: | InChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+ |
InChI Key: | IIMYTCICBUBFJH-DUXPYHPUSA-N |
LogP: | 2.13990 |
GHS Hazard Statement: | H302 (100%): 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 |
EP-2848621-A1 | Aromatic ring compound | 20120510 |
EP-2848622-A1 | Aromatic ring compound | 20120510 |
US-2015087672-A1 | Aromatic ring compound | 20120510 |
US-2015111894-A1 | Aromatic ring compound | 20120510 |
US-9440987-B2 | Aromatic ring compound | 20120510 |
PMID | Publication Date | Title | Journal |
21167710 | 20110501 | Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A) | Bioorganic & medicinal chemistry letters |
Complexity: | 179 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 215.94221 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 215.94221 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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