3-(3-Acetyl-2,4-dimethyl-pyrrol-1-yl)-propionic acid
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Basic information
- CAS
842973-07-3- Standard SMILES
CC(=O)c1c(C)cn(CCC(=O)O)c1C- InChIKey
BCCXXQHSIPJVDI-UHFFFAOYSA-N- Molecular formula
- C11H15NO3
- Average molar mass
- 209.24 g/mol
- Monoisotopic mass
- 209.10519334
Names & identifiers
- Preferred name
- 3-(3-Acetyl-2,4-dimethyl-pyrrol-1-yl)-propionic acid
- IUPAC
- 3-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid
- English name
- 3-(3-Acetyl-2,4-dimethyl-pyrrol-1-yl)-propionic acid
- Molecular formula
- C11H15NO3
- Molecular weight
- 209.24
Names & synonyms
842973-07-33-(3-Acetyl-2,4-dimethyl-pyrrol-1-yl)-propionic acid3-(3-acetyl-2,4-dimethyl-1H-pyrrol-1-yl)propanoic acidF1986-00223-(3-acetyl-2,4-dimethylpyrrol-1-yl)propanoic acid3-(3-acetyl-2,4-dimethylpyrrolyl)propanoic acidSCHEMBL2559494SMSSF-0044390SBB042049AKOS000270586CS-0282127ST50289899
Show more names
AKOS BBS-000058541H-Pyrrole-1-propanoic acid, 3-acetyl-2,4-dimethyl-
VU0494616-1EN300-237910SR-01000324972SR-01000324972-13-(3-acetyl-2,4-dimethyl-1-pyrrolyl)propionic acid3-(3-acetyl-2,4-dimethyl-pyrrol-1-yl)propanoic acid3-(3-Scetyl-2,4-dimethyl-pyrrol-1-yl)-propionic acid
Database identifiers
- CAS
842973-07-3- PubChem CID
- 1096361
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 265
Physicochemical properties
- Boiling point
- 388.5 · 388.5±42.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 3.9 · 3.90±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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