Methotrexate Impurity 10

CAT: 1596-AR-M04441-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04441-02Size:25 Units

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CAS Number

22715-34-0

Molecular Formula

C4H7N5O

Molecular Weight

141.13

API Name

Methotrexate

Chemical Information

4,5,6-Triaminopyrimidin-2(1h)-one

CAS Number	22715-34-0
PubChem CID	239950
IUPAC Name	4,5,6-triamino-1H-pyrimidin-2-one
Molecular Formula	C4H7N5O
Molecular Weight	141.13
XLogP	-2.2
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	240

SMILES

C1(=C(NC(=O)N=C1N)N)N

InChI

InChI=1S/C4H7N5O/c5-1-2(6)8-4(10)9-3(1)7/h5H2,(H5,6,7,8,9,10)

InChIKey

ZQBHGSSAKLGUBH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22715-34-0

CID: 239950

Formula: C4H7N5O

MW: 141.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	141.13
XLogP3	-2.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	141.06505986
Monoisotopic Mass	141.06505986
Topological Polar Surface Area	120 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	240
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-B06779-01	Methotrexate Impurity 9
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-M01599-01	Methotrexate Impurity D
AR-M04458-01	Methotrexate Impurity 3-d3