(E)-3-(2-Thienyl)acrylic Acid - CAS 15690-25-2
Catalog: |
BB011278 |
Product Name: |
(E)-3-(2-Thienyl)acrylic Acid |
CAS: |
15690-25-2 |
Synonyms: |
(E)-3-thiophen-2-yl-2-propenoic acid; (E)-3-thiophen-2-ylprop-2-enoic acid |
IUPAC Name: | (E)-3-thiophen-2-ylprop-2-enoic acid |
Description: | (E)-3-(2-Thienyl)acrylic Acid (CAS# 15690-25-2) is used in the synthesis of anti-HIV HEPT analogs. Also used in the synthesis of benzimidazole and caffeine (C080100) analogs as inhibitors of monoamine oxidase B. |
Molecular Weight: | 154.19 |
Molecular Formula: | C7H6O2S |
Canonical SMILES: | C1=CSC(=C1)C=CC(=O)O |
InChI: | InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+ |
InChI Key: | KKMZQOIASVGJQE-ONEGZZNKSA-N |
Boiling Point: | 298.9 °C at 760 mmHg |
MDL: | MFCD00005455 |
LogP: | 1.84590 |
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 |
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WO-2019219016-A1 | Acrylic compound and preparation method therefor and pharmaceutical composition and application thereof | 20180514 |
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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 |
17806099 | 20071001 | Precursor-directed biosynthesis of stilbene methyl ethers in Escherichia coli | Biotechnology journal |
Complexity: | 154 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 154.00885060 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 154.00885060 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 65.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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