3-[5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
Basic information
- CAS
1178240-51-1- Standard SMILES
O=C(O)CCc1nnc(-c2ccc(Cl)cc2Cl)o1- InChIKey
PYGVGWCLKVUGKD-UHFFFAOYSA-N- Molecular formula
- C11H8Cl2N2O3
- Average molar mass
- 287.1 g/mol
- Monoisotopic mass
- 285.9911975
Names & identifiers
- Preferred name
- 3-[5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
- IUPAC
- 3-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
- English name
- CCG 58150
- Molecular formula
- C11H8Cl2N2O3
- Molecular weight
- 287.1
Names & synonyms
1178240-51-13-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanoic acidCCG 58150CHEMBL4466260EX-A3468AKOS005929406BC1707751,3,4-Oxadiazole-2-propanoic acid, 5-(2,4-dichlorophenyl)-
Database identifiers
- CAS
1178240-51-1- PubChem CID
- 54929473
- ChEMBL
CHEMBL4466260
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Boiling point
- 483.6 · 483.6±55.0 °C(Predicted)
- Density
- 1.496 · 1.496±0.06 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.10(Predicted)
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