4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
Basic information
- CAS
71739-65-6- Standard SMILES
O=C(O)CCC(=O)c1ccc[nH]1- InChIKey
IHWFTTRPDRDPCK-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Names & identifiers
- Preferred name
- 4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
- IUPAC
- 4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
- English name
- 4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
4-oxo-4-(1H-pyrrol-2-yl)butanoic acid71739-65-6DTXSID50293107RefChem:295242DTXCID20244247NSC87229NSC-87229NCIStruc1_000177NCIStruc2_000097CHEMBL1321807NCI87229WCA73965
Show more names
1H-Pyrrole-2-butanoic acid, γ-oxo-
CCG-36272NCGC00013914AKOS0226373764-oxo-4-(1H-pyrrol-2-yl)butanoicacidNCGC00013914-02NCGC00097023-01NCI60_041930EN300-117284
Database identifiers
- CAS
71739-65-6- PubChem CID
- 258376
- DTXSID
DTXSID50293107- ChEMBL
CHEMBL1321807
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 70.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Melting point
- 147 · 147-149 °C(Solv: acetonitrile (75-05-8))
- Boiling point
- 415.9 · 415.9±25.0 °C(Predicted)
- Density
- 1.316 · 1.316±0.06 g/cm3(Predicted)
- pka
- 4.71 · 4.71±0.17(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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