Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate

HCID 75526

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Basic information

CAS: 2199-55-5
Standard SMILES: CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C
InChIKey: XSBSXJAYEPDGSF-UHFFFAOYSA-N
Molecular formula: C12H17NO4
Average molar mass: 239.27 g/mol
Monoisotopic mass: 239.11575802

Names & identifiers

Preferred name: Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
IUPAC: diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
English name: Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
Molecular formula: C12H17NO4
Molecular weight: 239.27

Names & synonyms

Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl esterEINECS 219-431-2AI3-19854NSC 2046NSC 5685RefChem:587072219-431-22436-79-5Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylateKnorr's pyrrole3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester

Show more names

DIETHYL 3,5-DITIMTEC-BB SBB003220RARECHEM AL BI 0939Sunitinib Impurity 342,4-Dimethyl-3,5-diethoxycarbonyl-pyrroleDiethyl 2,4-Dimethylpyrrole-3,5-DicarbonateDiethyl 3,5-dimethylpyrrole-2,4-dicarboxylate

2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylateDiethyl 2,4-dimethyl-1H-pyrrole-3,5-dicarboxylateMFCD000052182,4-Dimethyl-3,5-dicarbethoxypyrrole2199-55-5Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl esterDiethyl 3,5-Dimethyl-2,4-pyrroledicarboxylate2,5-dicarbethoxypyrrole

Database identifiers

CAS: 2199-55-5、2436-79-5
PubChem CID: 75526
DTXSID: DTXSID60947225
ChEMBL: CHEMBL1596751
EC Number: 219-431-2
Nikkaji: J99.837K

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 68.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 292

Physicochemical properties

Melting point: 135 · 135-136 °C(lit.)
Boiling point: 381.93 °C · 381.93°C (rough estimate)
Density: 1.1724 · 1.1724 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 14.69 · 14.69±0.50(Predicted)
color: Light yellow to Yellow to Orange
InChI: InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
InChIKey: XSBSXJAYEPDGSF-UHFFFAOYSA-N
SMILES: N1C(C)=C(C(OCC)=O)C(C)=C1C(OCC)=O
LogP: 3.85 · 3.850 (est)
CAS DataBase Reference: 2436 · 2436-79-5(CAS DataBase Reference)
NIST Chemistry Reference: 1 H-Pyrrole-2,4-dicarboxylic · 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester(2436-79-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29339900 · 29339900

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.