5-(4-Chlorophenyl)isoxazole-3-propionic acid
PubChem CID
16217976
Structure
Molecular Formula
Synonyms
- 5-(4-Chlorophenyl)isoxazole-3-propionic acid
- 870704-00-0
- 3-[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]propanoic acid
- 3-(5-(4-Chlorophenyl)isoxazol-3-yl)propanoic acid
- MFCD08276789
Molecular Weight
251.66 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2007-07-16
- Modify:2025-01-11
Chemical Structure Depiction
3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H10ClNO3/c13-9-3-1-8(2-4-9)11-7-10(14-17-11)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
RHKHSBMLUYKYIZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C1=CC(=CC=C1C2=CC(=NO2)CCC(=O)O)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H10ClNO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- 5-(4-Chlorophenyl)isoxazole-3-propionic acid
- 870704-00-0
- 3-[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]propanoic acid
- 3-(5-(4-Chlorophenyl)isoxazol-3-yl)propanoic acid
- MFCD08276789
- SCHEMBL20507192
- DTXSID60584694
- 5-(4-Chlorophenyl)isoxazole-3-propionic
- CS-0365685
- G84681
- 5-(4-Chlorophenyl)-isoxazol-3-ylpropionic acid
- 3-(5-(4-Chlorophenyl)isoxazol-3-yl)propanoicacid
- 5-(4-Chlorophenyl)isoxazole-3-propionic acid, 97%
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
251.66 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
251.0349209 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
251.0349209 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
63.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
266
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=RHKHSBMLUYKYIZ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/5-(4-Chlorophenyl)-3-isoxazolepropanoic acidhttps://commonchemistry.cas.org/detail?cas_rn=870704-00-0
- EPA DSSTox3-[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]propanoic acidhttps://comptox.epa.gov/dashboard/DTXSID60584694CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata3-[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]propanoic acidhttps://www.wikidata.org/wiki/Q82476386
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- PATENTSCOPE (WIPO)SID 395724176https://pubchem.ncbi.nlm.nih.gov/substance/395724176
CONTENTS