CL 42A
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Basic information
- CAS
99480-96-3- Standard SMILES
O=C(O)Cc1cc(C(=O)c2cc(Cl)cc(Cl)c2)ccc1O- InChIKey
KTNACTHNAMJPFY-UHFFFAOYSA-N- Molecular formula
- C15H10Cl2O4
- Average molar mass
- 325.1 g/mol
- Monoisotopic mass
- 323.9956142
Overview
inhibitor of 15-hydroxyprostaglandin dehydrogenase; structure given in first source
Names & identifiers
- Preferred name
- CL 42A
- IUPAC
- 2-[5-(3,5-dichlorobenzoyl)-2-hydroxyphenyl]acetic acid
- English name
- CL 42A
- Molecular formula
- C15H10Cl2O4
- Molecular weight
- 325.14
Names & synonyms
CL 42A99480-96-3CL-42ACL42ADTXSID60244069RefChem:126666DTXCID10166560[5-(3,5-dichlorobenzoyl)-2-hydroxyphenyl]acetic acid2-[5-(3,5-dichlorobenzoyl)-2-hydroxyphenyl]acetic acidBenzeneacetic acid, 5-(2,4-dichlorobenzoyl)-2-hydroxy-5-(2,4-Dichlorobenzoyl)-2-hydroxybenzeneacetic acid
Database identifiers
- CAS
99480-96-3- PubChem CID
- 127348
- DTXSID
DTXSID60244069
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 560.226 · 560.226±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.496 · 1.496±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.02 · 4.020±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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