AG00131Q

137281-39-1 | Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-

AG00131Q

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CAS Number	137281-39-1
Catalog Number	AG00131Q(AGN-PC-0MTNS0)
Chemical Name	Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-
EC Number	429-790-9
IUPAC Name	4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
InChI	InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChI Key	AIZPFZIKHIJCQX-UHFFFAOYSA-N
MDL Number	MFCD09833742
Molecular Formula	C15H14N4O3
Molecular Weight	298.2967
SMILES	O=C(O)C1=CC=C(CCC2=CNC(NC(N)=N3)=C2C3=O)C=C1
UNII	JBZ211669I
Synonyms	137281-39-1, 4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid, 4-[2-(2-Amino-4,7-Dihydro-4-Oxo-1H-Pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid, 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid, UNII-JBZ211669I, 4-[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoic acid, JBZ211669I, AK-58714, 4-(2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic acid, 4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoic acid, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoicacid, 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid, 4-(2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoic acid, 4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid, Benzoic acid, 4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)-, Benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, Pemetrexed Impurity A, SCHEMBL207072, SCHEMBL9046718, Jsp002251, CTK7E0994, CTK8B4306, DTXSID80430861, AIZPFZIKHIJCQX-UHFFFAOYSA-N, BCP22609, KS-00000NW7, ANW-20226, ANW-44651, CA0089, MFCD11040439, ZINC22012024, AKOS015897612, ACN-034385, AN-1138, CM11047, LS41213, RL01644, AJ-80506, AS-17591, BC224585, SC-28448, AB0020100, AB0109700, ST2405312, 4CH-018341, A2955, FT-0656473, V0860, M-1289, 281A391, I09-1304, J-006993, J-514224, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyr, 2-Amino-4,7-dihydro-5-[2-[4-(carboxy)phenyl]ethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine, 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]-pyrimidin-5-yl)ethyl]benzoic acid, 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-dpyrimidin-5-yl)ethylbenzoic acid, 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo [2,3-d]pyrimidin-5-yl)ethyl]benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl] benzoic acid, 4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic acid, 4-[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-yl)ethyl]benzoic acid, Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-, Pemetrexed acid, 4-[2- ethyl]benzoicacid, C15H14N4O3, CID9796279, A2618, EC 429-790-9, 4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoicacid, 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-Benzoic Acid, 4-[2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoic acid, 99% - 1G 1g, 4-[2-(4-amino-2-oxo-3,5,7-triazabicyclo[4.3.0]nona-3,8,10-trien-9-yl)ethyl]benzoic Acid,

Complexity	485
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	298.107g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	298.302g/mol
Monoisotopic Mass	298.107g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number