Methotrexate Impurity 44

CAT: 1299-RM-M202444-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M202444-02Size:25 mg

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CAS Number

942840-87-1

Synonyms

N-methyl-4- (methylamino) benzamide

Molecular Formula

C9H12N2O

Molecular Weight

164.21

Target Alternative Name

Methotrexate

Product Name Synonym

N-methyl-4- (methylamino) benzamide

Chemical Information

N-methyl-4-(methylamino)benzamide

CAS Number	942840-87-1
PubChem CID	18958152
IUPAC Name	N-methyl-4-(methylamino)benzamide
Molecular Formula	C9H12N2O
Molecular Weight	164.20
XLogP	1.1
Topological Polar Surface Area	41.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	151

SMILES

CNC1=CC=C(C=C1)C(=O)NC

InChI

InChI=1S/C9H12N2O/c1-10-8-5-3-7(4-6-8)9(12)11-2/h3-6,10H,1-2H3,(H,11,12)

InChIKey

CPMVJEOEMKNAOM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 942840-87-1

CID: 18958152

Formula: C9H12N2O

MW: 164.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	164.20
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	164.094963011
Monoisotopic Mass	164.094963011
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	151
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
AR-M04440-01	Methotrexate Impurity 9
AR-M03439-01	Methotrexate Diamide Impurity
AR-M04445-01	Methotrexate Impurity 13
AR-M01596-01	Methotrexate EP Impurity A
AR-M01598-01	Methotrexate Impurity C
AR-M04444-01	Methotrexate Impurity 12
AR-M04436-01	Methotrexate Impurity 8
AR-M04441-01	Methotrexate Impurity 10
AR-M01599-01	Methotrexate Impurity D
CS-O-46621	Methotrexate Nitroso Impurity 1