3-(4-Bromophenyl)-5-methylisoxazole-4-carboxylic acid - CAS 91182-58-0
Catalog: |
BB040070 |
Product Name: |
3-(4-Bromophenyl)-5-methylisoxazole-4-carboxylic acid |
CAS: |
91182-58-0 |
Synonyms: |
3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid |
IUPAC Name: | 3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid |
Description: | 3-(4-Bromophenyl)-5-methylisoxazole-4-carboxylic acid (CAS# 91182-58-0) is a useful research chemical. |
Molecular Weight: | 282.09 |
Molecular Formula: | C11H8BrNO3 |
Canonical SMILES: | CC1=C(C(=NO1)C2=CC=C(C=C2)Br)C(=O)O |
InChI: | InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15) |
InChI Key: | DTWRRPFCWHWFSM-UHFFFAOYSA-N |
Appearance: | Beige powder |
MDL: | MFCD07376078 |
LogP: | 3.11070 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020012427-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
EP-3820867-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
US-2021292324-A1 | Compounds and compositions for the treatment of cystic fibrosis | 20180713 |
WO-2013025733-A1 | Lysophosphatidic acid receptor antagonists | 20110815 |
US-2012258987-A1 | Lysophosphatidic acid receptor antagonists | 20110405 |
Complexity: | 266 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 280.96876 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 280.96876 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 63.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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