1-Benzyl-1H-pyrrole-3,4-dicarboxylic acid
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Basic information
- CAS
86731-90-0- Standard SMILES
O=C(O)c1cn(Cc2ccccc2)cc1C(=O)O- InChIKey
JIDODOMERXIGRG-UHFFFAOYSA-N- Molecular formula
- C13H11NO4
- Average molar mass
- 245.23 g/mol
- Monoisotopic mass
- 245.06880783
Names & identifiers
- Preferred name
- 1-Benzyl-1H-pyrrole-3,4-dicarboxylic acid
- IUPAC
- 1-benzylpyrrole-3,4-dicarboxylic acid
- English name
- 1-Benzyl-3,4-dicarboxy-1H-pyrrole
- Molecular formula
- C13H11NO4
- Molecular weight
- 245.23
Names & synonyms
1-Benzyl-1H-pyrrole-3,4-dicarboxylic acid86731-90-01-benzylpyrrole-3,4-dicarboxylic acid1-Benzyl-1H-pyrrole-3,4-dicarboxylicacidSCHEMBL353268DTXSID40514015SB62895DA-176021-Benzyl-3,4-dicarboxy-1H-pyrrole1-(Phenylmethyl)-1H-pyrrole-3,4-dicarboxylic acid1H-Pyrrole-3,4-dicarboxylic acid, 1-(phenylmethyl)-
Database identifiers
- CAS
86731-90-0- PubChem CID
- 12958482
- DTXSID
DTXSID40514015
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 79.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Melting point
- 216 · 216-218 °C (decomp)(Solv: water (7732-18-5); methanol (67-56-1))
- Boiling point
- 477 · 477.0±35.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 3.34 · 3.34±0.50(Predicted)
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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