Ethyl 5-Formyl-2,4-dimethylpyrrole-3-carboxylate - CAS 2199-59-9

Name: Ethyl 5-Formyl-2,4-dimethylpyrrole-3-carboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB017259
Product Name:	Ethyl 5-Formyl-2,4-dimethylpyrrole-3-carboxylate
CAS:	2199-59-9
Synonyms:	5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester; Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate; 2,4-Dimethyl-3-ethoxycarbonyl-5-formylpyrrole; 4-Ethoxycarbonyl-3,5-dimethylpyrrole-2-carboxaldehyde; 5-Formyl-2,4-dimethylpyrrole-3-carboxylic Acid Ethyl Ester; Ethyl 2,4-Dimethyl-5-formylpyrrole-3-carboxylate; Ethyl 2-Formyl-3,5-dimethylpyrrole-4-carboxylate; NSC 13426; 1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester; Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester

Technical Data

IUPAC Name:	ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Description:	Ethyl 5-Formyl-2,4-dimethylpyrrole-3-carboxylate is an impurity of Sunitinib, which is an oral, small-molecule, multi-targeted receptor tyrosine kinase (RTK) inhibitor for the treatment of renal cell carcinoma (RCC) and imatinib-resistant gastrointestinal stromal tumor (GIST).
Molecular Weight:	195.22
Molecular Formula:	C10H13NO3
Canonical SMILES:	CCOC(=O)C1=C(NC(=C1C)C=O)C
InChI:	InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChI Key:	GDISALBEIGGPER-UHFFFAOYSA-N
Boiling Point:	358.4±42.0°C at 760 mmHg
Melting Point:	164-166°C
Flash Point:	170.5°C
Purity:	≥95%
Density:	1.173±0.06 g/cm3
Solubility:	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance:	Beige Solid
Storage:	Store at -20°C
MDL:	MFCD00030352
LogP:	1.62070
Refractive Index:	1.556
Vapor Pressure:	2.56E-05mmHg at 25°C

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2017133517-A1	Phosphamide derivative, method for manufacturing the same, and uses thereof	20160203
AU-2013301914-B2	Carboxamide or sulfonamide substituted nitrogen-containing 5-membered heterocycles as modulators for the orphan nuclear receptor ROR gamma	20120809
EA-027953-B1	Carboxamide or sulfonamide substituted nitrogen-containing 5-membered heterocycles as modulators for the orphan nuclear receptor ror gamma	20120809
EP-2882710-A1	Carboxamide or sulfonamide substituted nitrogen-containing 5-membered heterocycles as modulators for the orphan nuclear receptor ror gamma	20120809
EP-2882710-B1	Carboxamide or sulfonamide substituted nitrogen-containing 5-membered heterocycles as modulators for the orphan nuclear receptor ror gamma	20120809

PMID	Publication Date	Title	Journal
21202636	20080521	Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxyl-ate	Acta crystallographica. Section E, Structure reports online
18357732	20080101	[Synthesis of 1-furfuryl-indolin-2-one derivatives and preliminary evaluation of their antitumor activities]	Yao xue xue bao = Acta pharmaceutica Sinica

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.08954328
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.08954328
Rotatable Bond Count:	4
Topological Polar Surface Area:	59.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5