AG003IT1

2386-26-7 | Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

AG003IT1

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CAS Number	2386-26-7
Catalog Number	AG003IT1(AGN-PC-0JKD6H)
Chemical Name	Ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
IUPAC Name	ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
InChI	InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3
InChI Key	ALRDOFWBPAZOCW-UHFFFAOYSA-N
MDL Number	MFCD00022373
Molecular Formula	C11H15NO3
Molecular Weight	209.2417
NSC Number	10765
SMILES	O=C(C1=C(C)C(C(C)=O)=C(C)N1)OCC
UNII	MVH7P0EOA6
Synonyms	2386-26-7, ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate, 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole, 2,4-DIMETHYL-3-ACETYL-5-CARBETHOXYPYRROLE, 1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl ester, UNII-MVH7P0EOA6, NSC 10765, MVH7P0EOA6, ethyl 4-acetyl-3,5-dimethylpyrrole-2-carboxylate, AI3-18675, 4-Acetyl-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl ester, 3-Acetyl-2,4-Dimethyl-5-(Ethoxycarbonyl)Pyrrole, PYRROLE-2-CARBOXYLIC ACID, 4-ACETYL-3,5-DIMETHYL-, ETHYL ESTER, MFCD00022373, 4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester, NSC10765, Maybridge1_002117, ACMC-1CG5G, CBMicro_013151, KSC496S9F, AC1L290E, SCHEMBL1450411, CTK3J6992, HMS547I05, KS-00000ZUD, DTXSID50178566, ALRDOFWBPAZOCW-UHFFFAOYSA-N, ZINC121453, ALBB-006192, SMSF0004185, 1666AB, ANW-59967, BBL005137, NSC-10765, SBB048098, STK500704, AKOS000266693, AS-9832, CB03785, CCG-234162, MCULE-7796843804, RTR-030887, VP60065, NCGC00336964-01, AC-26701, AJ-11753, AN-50795, BR-48055, CJ-00917, ST011906, BIM-0013287.P001, AB0023650, DB-046269, LS-136821, TR-030887, BB 0218545, FT-0626065, ST24030594, W4751, C-0050, AB00074975-01, AB00074975-03, Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate, SR-01000388216, S14-1336, SR-01000388216-1, 3-Acetyl-2,4-dimethyl-5-(ethoxycarbonyl)-1H-pyrrole, BRD-K69414438-001-01-6, Z53845389, ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE, A0602/0027842, 4-Acetyl-3,5-Dimethyl-2-pyrrolecarboxylic acid, ethyl ester, 3,5-Dimethyl-4-acetyl-1H-pyrrole-2-carboxylic acid ethyl ester, InChI=1/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H, C11H15NO3, CID16947, C11-H15-N-O3, 1H-Pyrrole-2-carboxylic acid,5-dimethyl-, ethyl ester,

Complexity	265
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	209.105g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	209.245g/mol
Monoisotopic Mass	209.105g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	59.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

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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