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Methotrexate Impurity 55

CAT: 1299-RM-M202455-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M202455-04Size:100 mg
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CAS Number
2801801-56-7
Synonyms
7- (bromomethyl) pteridine-2,4-diamine
Molecular Formula
C7H7BrN6
Molecular Weight
255.08
Target Alternative Name
Methotrexate
Product Name Synonym
7- (bromomethyl) pteridine-2,4-diamine

Chemical Information

7-(Bromomethyl)pteridine-2,4-diamine
CAS Number2801801-56-7
PubChem CID155293501
IUPAC Name7-(bromomethyl)pteridine-2,4-diamine
Molecular FormulaC7H7BrN6
Molecular Weight255.08
XLogP-0.3
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity203
SMILES
C1=C(N=C2C(=N1)C(=NC(=N2)N)N)CBr
InChI
InChI=1S/C7H7BrN6/c8-1-3-2-11-4-5(9)13-7(10)14-6(4)12-3/h2H,1H2,(H4,9,10,12,13,14)
InChIKey
PIXZDFSZAHVIMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-(Bromomethyl)pteridine-2,4-diamine
CAS: 2801801-56-7
CID: 155293501
Formula: C7H7BrN6
MW: 255.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight255.08
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass253.99156
Monoisotopic Mass253.99156
Topological Polar Surface Area104 Ų
Heavy Atom Count14
Formal Charge0
Complexity203
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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