AG002RZ0

26171-23-3 | 2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid

AG002RZ0

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CAS Number	26171-23-3
Catalog Number	AG002RZ0(AGN-PC-004V7Q)
Chemical Name	2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid
EC Number	247-497-2
IUPAC Name	2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
InChI	InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
InChI Key	UPSPUYADGBWSHF-UHFFFAOYSA-N
MDL Number	MFCD00599595
Molecular Formula	C15H15NO3
Molecular Weight	257.2845
SMILES	CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1
UNII	D8K2JPN18B
Synonyms	Anhydrous Tolmetin Sodium, Anhydrous, Tolmetin Sodium, Dihydrate Tolmetin Sodium, McN 2559, McN-2559, McN2559, Sodium Anhydrous, Tolmetin, Sodium, Tolmetin, Tolectin, Tolmetin, Tolmetin Sodium, Tolmetin Sodium Anhydrous, Tolmetin Sodium, Anhydrous, Tolmetin Sodium, Dihydrate, tolmetin, 26171-23-3, 1-Methyl-5-p-toluoylpyrrole-2-acetic acid, Tolectin, Tolmetine, Tolmetinum, Tolmetina, Tolmetino, Tolmetina [DCIT], McN-2559, Tolmetine [INN-French], Tolmetinum [INN-Latin], Tolmetino [INN-Spanish], 1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, MCN 2559, 2-(1-METHYL-5-(4-METHYLBENZOYL)-1H-PYRROL-2-YL)ACETIC ACID, UNII-D8K2JPN18B, 1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid, 5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid, HSDB 3403, Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico, EINECS 247-497-2, Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-, BRN 0485305, CHEMBL1020, D8K2JPN18B, 1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid, Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico [Spanish], 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid, 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid, CHEBI:71941, UPSPUYADGBWSHF-UHFFFAOYSA-N, [1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid, 1-Methyl-5-p-toluoyl-pyrrole-2-acetic acid, Tolmetin Sodium, Dihydrate, Tolmetin [USAN:BAN:INN], Tolmetin (USAN/INN), McN-2559-21-98, Tolmetin [USAN:INN:BAN], PubChem15045, Spectrum_000935, Prestwick0_000856, Prestwick1_000856, Prestwick2_000856, Prestwick3_000856, Spectrum2_001205, Spectrum3_000603, Spectrum4_000359, Spectrum5_001194, AC1L1KI1, SCHEMBL3150, Oprea1_869397, BSPBio_000871, BSPBio_002106, KBioGR_000797, KBioSS_001415, 5-22-06-00392 (Beilstein Handbook Reference), BIDD:GT0468, DivK1c_000213, SPBio_000990, SPBio_002792, BPBio1_000959, GTPL7311, ZINC2191, DTXSID2043951, CTK1A2122, KBio1_000213, KBio2_001415, KBio2_003983, KBio2_006551, KBio3_001606, NINDS_000213, HMS2090D06, BCP09085, KS-00000H6J, ANW-52106, BDBM50295287, MFCD00599595, AKOS015850645, AN-8321, API0009078, CS-W008734, DB00500, GS-6529, RP29168, ACM26171233, IDI1_000213, AJ-08142, AK-34409, BR-34409, SBI-0051537.P002, AB0023814, AX8154345, LS-136618, TL8006558, TR-011846, 4CH-007739, FT-0649942, ST24027131, W4953, 1-methyl- 5-(p-toluoyl)pyrrole-2-acetic acid, C07149, D02355, S-3564, 171T233, A818238, 1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetic acid, J-504975, [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid, BRD-K82562631-236-02-0, BRD-K82562631-325-03-9, 1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-, [1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid, [1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid #, 2-[1-methyl-5-(4-methylphenyl)carbonyl-pyrrol-2-yl]ethanoic acid, 2-[1-methyl-5-[(4-methylphenyl)-oxomethyl]-2-pyrrolyl]acetic acid, [1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid(tolmetin), 2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid, TLT, Tolectin DS, TOLMETIN SODIUM, Sodium, Tolmetin, Tolectin (TN), Tolmetin sodium salt, Tolmetin sodium anhydrous, Anhydrous Tolmetin Sodium, Dihydrate Tolmetin Sodium, Anhydrous, Tolmetin Sodium, D09BHB, Sodium Anhydrous, Tolmetin, Tolmetin Sodium, Anhydrous, C15H15NO3, Tolmetin sodium salt dihydrate, McN2559, CID5509, ACN-S005379, C15-H15-N-O3, D014046, 2-[1-methyl-5-(4-methylbenzoyl)-pyrrol-2-yl]acetic acid,

Complexity	347
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	257.105g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	257.289g/mol
Monoisotopic Mass	257.105g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	59.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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