Pemetrexed Impurity 55

CAT: 1299-RM-P132081-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P132081-02Size:25 mg

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CAS Number

912935-56-9

Synonyms

Methyl (E) -4- (4-hydroxybut-1-en-1-yl) benzoate

Molecular Formula

C12H14O3

Molecular Weight

206.24

Target Alternative Name

Pemetrexed

Product Name Synonym

Methyl (E) -4- (4-hydroxybut-1-en-1-yl) benzoate

Chemical Information

methyl (E)-4-(4-hydroxybut-1-en-1-yl)benzoate

CAS Number	912935-56-9
PubChem CID	135056605
IUPAC Name	methyl 4-[(E)-4-hydroxybut-1-enyl]benzoate
Molecular Formula	C12H14O3
Molecular Weight	206.24
XLogP	2.6
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	215

SMILES

COC(=O)C1=CC=C(C=C1)/C=C/CCO

InChI

InChI=1S/C12H14O3/c1-15-12(14)11-7-5-10(6-8-11)4-2-3-9-13/h2,4-8,13H,3,9H2,1H3/b4-2+

InChIKey

SJSNNEZIFHIJQY-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 912935-56-9

CID: 135056605

Formula: C12H14O3

MW: 206.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	206.24
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	206.094294304
Monoisotopic Mass	206.094294304
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	215
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
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-P132117-01	Pemetrexed Impurity 89
RM-P132104-01	Pemetrexed Impurity 77
RM-P132114-01	Pemetrexed Impurity 86
RM-P132138-01	Pemetrexed Impurity 110
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