Pemetrexed Impurity 72

CAT: 1299-RM-P132098-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P132098-02Size:25 mg

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CAS Number

869791-47-9

Synonyms

Methyl 4- (2- (2-amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl) benzoate

Molecular Formula

C17H18N4O3

Molecular Weight

326.36

Target Alternative Name

Pemetrexed

Product Name Synonym

Methyl 4- (2- (2-amino-1-methyl-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl) benzoate

Chemical Information

Pemetrexed Impurity 72

CAS Number	869791-47-9
PubChem CID	141379554
IUPAC Name	methyl 4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
Molecular Formula	C17H18N4O3
Molecular Weight	326.35
XLogP	1.5
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	528

SMILES

CN1C2=C(C(=CN2)CCC3=CC=C(C=C3)C(=O)OC)C(=O)N=C1N

InChI

InChI=1S/C17H18N4O3/c1-21-14-13(15(22)20-17(21)18)12(9-19-14)8-5-10-3-6-11(7-4-10)16(23)24-2/h3-4,6-7,9,19H,5,8H2,1-2H3,(H2,18,20,22)

InChIKey

YFZYHNJFWQQPCB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 869791-47-9

CID: 141379554

Formula: C17H18N4O3

MW: 326.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	326.35
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	326.13789045
Monoisotopic Mass	326.13789045
Topological Polar Surface Area	101 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	528
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-P132066-01	Pemetrexed Impurity 40 (Pemetrexed EP Impurity B Mix Pemetrexed EP Impurity C)
RM-P132106-01	Pemetrexed Impurity 79
RM-P132105-01	Pemetrexed Impurity 78
RM-P132145-01	Pemetrexed Impurity 117
RM-P132143-01	Pemetrexed Impurity 115
RM-P132096-01	Pemetrexed Impurity 70
RM-P132018-01	Pemetrexed Impurity F
RM-P132119-01	Pemetrexed Impurity 91
RM-P132120-01	Pemetrexed Impurity 92
RM-P132109-01	Pemetrexed Impurity 81