2-[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid
Basic information
- CAS
867329-95-1- Standard SMILES
COC(=O)c1c(CC(=O)O)[nH]c(C(C)=O)c1C- InChIKey
RTSUJTLZRWKLSV-UHFFFAOYSA-N- Molecular formula
- C11H13NO5
- Average molar mass
- 239.22 g/mol
- Monoisotopic mass
- 239.07937252
Names & identifiers
- Preferred name
- 2-[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid
- IUPAC
- 2-(5-acetyl-3-methoxycarbonyl-4-methyl-1H-pyrrol-2-yl)acetic acid
Names & synonyms
867329-95-12-[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]acetic acid2-(5-acetyl-3-methoxycarbonyl-4-methyl-1H-pyrrol-2-yl)acetic AcidSCHEMBL29951621DTXSID901177201MFCD07339535AKOS034788984SY152909CS-0234582EN300-14383G26729
Show more names
Z996012142-[5-Acetyl-3-(methoxycarbonyl)-4-methyl-2-pyrrolyl]acetic Acid5-Acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrole-2-acetic acid2-[5-acetyl-3-(methoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]aceticacid
Database identifiers
- CAS
867329-95-1- PubChem CID
- 7130735
- DTXSID
DTXSID901177201- EC Number
- 139-139-8
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 96.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 341
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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