3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
Basic information
- CAS
683808-84-6- Standard SMILES
O=C(O)CCc1ccc(-c2ccc(Cl)cc2)[nH]1- InChIKey
DCUHPFSWWKZTNU-UHFFFAOYSA-N- Molecular formula
- C13H12ClNO2
- Average molar mass
- 249.69 g/mol
- Monoisotopic mass
- 249.0556563
Names & identifiers
- Preferred name
- 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
- IUPAC
- 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
- English name
- CHEMBRDG-BB 6815920
- Molecular formula
- C13H12ClNO2
- Molecular weight
- 249.69
Names & synonyms
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid683808-84-63-(5-(4-Chlorophenyl)-1H-pyrrol-2-yl)propanoic acidDTXSID40351705STL140782AKOS000592966DB-193813EN300-73545233-[5-(4-Chlorophenyl)-1h-pyrrol-2-yl]propanoicacidCHEMBRDG-BB 68159201H-Pyrrole-2-propanoic acid, 5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid(SALTDATA: FREE)
Database identifiers
- CAS
683808-84-6- PubChem CID
- 707455
- DTXSID
DTXSID40351705
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 451.9 · 451.9±35.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- pka
- 4.69 · 4.69±0.10(Predicted)
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Compound notes
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