AG00729N

441800-93-7 | 2-(Ethoxycarbonyl)-1H-indole-3-carboxylic acid

AG00729N

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CAS Number	441800-93-7
Catalog Number	AG00729N(AGN-PC-09SHAL)
Chemical Name	2-(Ethoxycarbonyl)-1H-indole-3-carboxylic acid
IUPAC Name	2-ethoxycarbonyl-1H-indole-3-carboxylic acid
InChI	InChI=1S/C12H11NO4/c1-2-17-12(16)10-9(11(14)15)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3,(H,14,15)
InChI Key	HFKAHXLZJKJMKW-UHFFFAOYSA-N
MDL Number	MFCD18803524
Molecular Formula	C12H11NO4
Molecular Weight	233.2200
SMILES	CCOC(=O)C1=C(C(O)=O)C2=C(N1)C=CC=C2
Synonyms	2-(ethoxycarbonyl)-1H-indole-3-carboxylic acid, 441800-93-7, AK100372, SCHEMBL7672077, ethoxycarbonylindolecarboxylicacid, CTK4I8022, KS-00000QTZ, DTXSID30694254, HFKAHXLZJKJMKW-UHFFFAOYSA-N, ZX-AT013589, 6091AB, ANW-70304, MFCD18803524, ZINC63110869, AKOS015838773, CF-0707, OR43534, RP13396, 3-Carboxy-2-(ethoxycarbonyl)-1H-indole, AJ-114318, AX8241325, TR-036811, FT-0682942, ST24021876, I04-4072, J-506412, 2-(Ethoxycarbonyl)-1H-indole-3-carboxylic acid 95+%, C12H11NO4, 2-(Ethoxycarbonyl)-1H-indole-3-carboxylicacid,

Complexity	318
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	233.069g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	233.223g/mol
Monoisotopic Mass	233.069g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	79.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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