Pemetrexed Impurity 7

CAT: 1299-RM-P132033-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P132033-02Size:25 mg

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CAS Number

155405-79-1

Synonyms

Methyl 4- (3-bromo-4-oxobutyl) benzoate

Molecular Formula

C12H13BrO3

Molecular Weight

285.13

Target Alternative Name

Pemetrexed

Product Name Synonym

Methyl 4- (3-bromo-4-oxobutyl) benzoate

Chemical Information

Methyl 4-(3-bromo-4-oxobutyl)benzoate

CAS Number	155405-79-1
PubChem CID	15284221
IUPAC Name	methyl 4-(3-bromo-4-oxobutyl)benzoate
Molecular Formula	C12H13BrO3
Molecular Weight	285.13
XLogP	3.3
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	16
Formal Charge	0
Complexity	234

SMILES

COC(=O)C1=CC=C(C=C1)CCC(C=O)Br

InChI

InChI=1S/C12H13BrO3/c1-16-12(15)10-5-2-9(3-6-10)4-7-11(13)8-14/h2-3,5-6,8,11H,4,7H2,1H3

InChIKey

XOYOKAHNJQOAIM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 155405-79-1

CID: 15284221

Formula: C12H13BrO3

MW: 285.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	285.13
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	284.00481
Monoisotopic Mass	284.00481
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	234
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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-P132104-01	Pemetrexed Impurity 77
RM-P132138-01	Pemetrexed Impurity 110
RM-P132114-01	Pemetrexed Impurity 86
RM-P132035-01	Pemetrexed Impurity 9
RM-P132122-01	Pemetrexed Impurity 94
RM-P132123-01	Pemetrexed Impurity 95
RM-P132124-01	Pemetrexed Impurity 96
RM-P132126-01	Pemetrexed Impurity 98
RM-P132110-01	Pemetrexed Impurity 82