AG00774U

1179362-83-4 | 5-(ethoxycarbonyl)-1H-pyrrole-3-carboxylic acid

AG00774U

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CAS Number	1179362-83-4
Catalog Number	AG00774U(AGN-PC-0WD26Q)
Chemical Name	5-(ethoxycarbonyl)-1H-pyrrole-3-carboxylic acid
IUPAC Name	5-ethoxycarbonyl-1H-pyrrole-3-carboxylic acid
InChI	InChI=1S/C8H9NO4/c1-2-13-8(12)6-3-5(4-9-6)7(10)11/h3-4,9H,2H2,1H3,(H,10,11)
InChI Key	RRZIOLWMBUEIMP-UHFFFAOYSA-N
MDL Number	MFCD12547494
Molecular Formula	C8H9NO4
Molecular Weight	183.1614
SMILES	O=C(C1=CNC(C(OCC)=O)=C1)O
Synonyms	5-(ethoxycarbonyl)-1H-pyrrole-3-carboxylic acid, 1179362-83-4, 1H-Pyrrole-2,4-dicarboxylic acid 2-ethyl ester, SCHEMBL6242911, CTK4B0514, DTXSID50676613, ZINC44560037, AKOS015843449, AK-93246, SC-96057, AJ-109801, AX8254593, DB-061219, ST2401905, TC-066367, 4CH-019525, FT-0711188, B-1942, 1H-Pyrrole-2,4-dicarboxylic acid, 2-ethyl ester,

Complexity	216
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	183.053g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	183.163g/mol
Monoisotopic Mass	183.053g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	79.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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