4-[3-(Methoxycarbonyl)-5-isoxazolyl]benzoic Acid - CAS 1375064-52-0
Catalog: |
BB008593 |
Product Name: |
4-[3-(Methoxycarbonyl)-5-isoxazolyl]benzoic Acid |
CAS: |
1375064-52-0 |
Synonyms: |
4-(3-methoxycarbonyl-5-isoxazolyl)benzoic acid; 4-(3-methoxycarbonyl-1,2-oxazol-5-yl)benzoic acid |
IUPAC Name: | 4-(3-methoxycarbonyl-1,2-oxazol-5-yl)benzoic acid |
Description: | 4-[3-(Methoxycarbonyl)-5-isoxazolyl]benzoic Acid (CAS# 1375064-52-0 ) is a useful research chemical. |
Molecular Weight: | 247.20 |
Molecular Formula: | C12H9NO5 |
Canonical SMILES: | COC(=O)C1=NOC(=C1)C2=CC=C(C=C2)C(=O)O |
InChI: | InChI=1S/C12H9NO5/c1-17-12(16)9-6-10(18-13-9)7-2-4-8(5-3-7)11(14)15/h2-6H,1H3,(H,14,15) |
InChI Key: | YGJBDODYBMPATP-UHFFFAOYSA-N |
LogP: | 1.82640 |
Complexity: | 324 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 247.04807239 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 247.04807239 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 89.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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