AG00DB5Q

5448-16-8 | 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER

AG00DB5Q

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CAS Number	5448-16-8
Catalog Number	AG00DB5Q(AGN-PC-0JO6BW)
Chemical Name	3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL ESTER
IUPAC Name	diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
InChI	InChI=1S/C11H15NO4/c1-4-15-10(13)8-6-12-9(7(8)3)11(14)16-5-2/h6,12H,4-5H2,1-3H3
InChI Key	KJPYNVNXXUELAB-UHFFFAOYSA-N
MDL Number	MFCD00030385
Molecular Formula	C11H15NO4
Molecular Weight	225.2411
NSC Number	17445
SMILES	CCOC(=O)C1=C(C)C(=CN1)C(=O)OCC
Synonyms	5448-16-8, diethyl 3-methyl-1h-pyrrole-2,4-dicarboxylate, 3-Methyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester, 2,4-diethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate, 3-Methyl-1H-pyrrole 2,4-dicarboxylic acid diethyl ester, NSC17445, AC1L5EZ6, AC1Q64BN, SCHEMBL1752519, CTK5A1240, DTXSID20280569, 2,4-dicarbethoxy-3 methylpyrrole, KJPYNVNXXUELAB-UHFFFAOYSA-N, ZINC333145, 2, 4-dicarbethoxy-3 methylpyrrole, CS-M1178, 7880AB, ANW-71527, MFCD00030385, NSC-17445, AKOS015898824, PB14091, QC-1051, AC-25053, AJ-19590, AK-78658, AS-37816, CC-15517, CJ-02871, SC-30784, ZB010695, Diethyl 3-methylpyrrole-2,4-dicarboxylate, AB0055832, AX8087908, DB-052587, TC-160272, 4CH-021884, FT-0635722, ST24046550, Q-1199, C-12761, I09-1606, 3-Methyl-1H-pyrrole2,4-dicarboxylic acid diethyl ester, 3-METHYL-1H-PYRROLE 2,4-DICARBOXYLIC ACID DIETHYL, 1H-Pyrrole-2,4-dicarboxylicacid, 3-methyl-, 2,4-diethyl ester, C11H15NO4, AR-1I4519, CID226731, diethyl3-methyl-1H-pyrrole-2,4-dicarboxylate, 3-METHYL-1H-PYRROLE2,4-DICARBOXYLICACIDDIETHYLESTER, 6308-45-8,

Complexity	267
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	225.1g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	225.244g/mol
Monoisotopic Mass	225.1g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	68.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H317
Packing Group
Precautionary statements	P280
UN Code

Certificate of Analysis

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