Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate

HCID 137481
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Basic information

CAS
2199-51-1
Standard SMILES
CCOC(=O)c1c(C)c[nH]c1C
InChIKey
QWSFDUPEOPMXCV-UHFFFAOYSA-N
Molecular formula
C9H13NO2
Average molar mass
167.2 g/mol
Monoisotopic mass
167.09462866

Names & identifiers

Preferred name
Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC
ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
English name
Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
Molecular formula
C9H13NO2
Molecular weight
167.21

Names & synonyms

2199-51-1ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterDTXSID80176414RefChem:1084737DTXCID7098905606-885-5Ethyl 2,4-dimethylpyrrole-3-carboxylate1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl esterMFCD01365811Sunitinib Impurity 41MLS000516371
Show more names
Sunitinib Impurity 28Sunitinib malate INT IIIEthyl 2,4-diMethyl-1H-pyr...2,4-Dimethyl-3-carbethoxypyrrole4-dimethyl-1H-pyrrole-3-carboxylateETHYL 2,4-DIMETHYL-PYRROLE-3-CARBOXYLATEEthyl2,4-Dimethylpyrrole-3-carboxylate>2,4-Dimethyl-3-(ethoxycarbonyl)-1H-pyrrole
SCHEMBL13164332,4-dimethylpyrrole-3-carboxylic acid ethyl esterAKOS001063868AC-1930FS-2249SB21669NCGC00246080-01ethyl2,4-dimethyl-1H-pyrrole-3-carboxylate

Database identifiers

CAS
2199-51-1
PubChem CID
137481
DTXSID
DTXSID80176414
ChEMBL
CHEMBL1999809
EC Number
606-885-5
Nikkaji
J783.164A

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
42.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
12

Physicochemical properties

Melting point
122 · 122-123°C
Boiling point
162 °C/11mmHg · 162°C/11mmHg(lit.)
Density
1.1222 · 1.1222 (rough estimate)
refractive index
1.468 · 1.4680 (estimate)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility
DMSO (Soluble), Chloroform (Slightly), Methanol (Slightly)

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

hs_code
29337900
risk_code
36/37/38
Signal word
Danger
Symbol(GHS)
GHS06,GHS08,GHS09
hazard_code
Xi
hazard_note
Irritant

Chemistry & industry

Applications · 2 items

Uses2,4-Dimethyl-1H-pyrrole-3-carboxylic Acid Ethyl Ester is used in the preparation of blue pyrrole dyes. 2,4-Dimethyl-1H-pyrrole-3-carboxylic Acid Ethyl Ester is also used as an intermediate in the synthesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.

Usesethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.

Upstream & downstream products

Suppliers100 total

上海策嵘生物科技有限公司[email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]

Related reactions

22 records
New reaction record

Compound notes

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