CAS 2199-46-4 Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate (HCID 137479)

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Basic information

CAS: 2199-46-4
Standard SMILES: CCOC(=O)c1[nH]c(C)c(C)c1C
InChIKey: WBOGFZDTCIQHSX-UHFFFAOYSA-N
Molecular formula: C10H15NO2
Average molar mass: 181.23 g/mol
Monoisotopic mass: 181.11027872

Names & identifiers

Preferred name: Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
IUPAC: ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
English name: Ethyl 3,4,5-trimethylpyrrole-2-carboxylate
Molecular formula: C10H15NO2
Molecular weight: 181.23

Names & synonyms

2199-46-4Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylateEthyl 3,4,5-trimethylpyrrole-2-carboxylateMFCD000519481H-Pyrrole-2-carboxylic acid, 3,4,5-trimethyl-, ethyl esterETHYL 3,4,5-TRIMETHYL-2-PYRROLECARBOXYLATE1H-Pyrrole-2-carboxylic acid, 3,4,5-trimethyl, ethyl esterMaybridge1_001943MLS000042963SCHEMBL2565795CHEMBL1701700HMS547A07

Show more names

AT-51095thyl 3,4,5-trimethylpyrrole-2-carboxylateETHYL 4-METHYL-3,5-DIMETHYLPYRROLE-2-CARBOXYLATE3,4,5-Trimethylpyrrole-2-carboxylic acid ethyl ester3,4,5-TRIMETHYL-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTERPyrrole-2-carboxylic acid, 3,4,5-trimethyl-, ethyl ester

DTXSID60176412HMS2365M21NSC 15767NSC-15767SBB059495STK726990AKOS0055244692,3,4-Trimethyl-5-carbethoxy-pyrrole

Database identifiers

CAS: 2199-46-4

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 125 · 125-126°C
Boiling point: 298.1 · 298.1±35.0 °C(Predicted)
Density: 1.059 · 1.059±0.06 g/cm3(Predicted)
pka: 16.57 · 16.57±0.50(Predicted)
BRN: 132613 · 132613
Safety Statements: 24 · 24/25

Safety & regulation

GHS classification

GHS Classification · 4 items

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%)

Safety data

safety_code: 24/25

Chemistry & industry

Applications · 1 item

UsesOctamethylporphyrin was readily obtained from ethyl 3,4,5-trimethylpyrrole-2-carboxylate. Steric control can be overridden by apparent electronic effect is demonstrated by the even bulkier pyrrole derivative, ethyl 3,4,5-trimethylpyrrole-2-carboxylate. The reaction with diazonium salts of theEthyl 3,4,5-trimethylpyrrole-2-carboxylatehas been examined in detail by chromatographic and spectroscopic methods. In the presence of a strong mineral acid, Ethyl 3,4,5-trimethylpyrrole-2-carboxylate reacts with p-nitrobenzenediazonium ions to give a red, chemically labile, azo dye.