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Methotrexate Impurity D

CAT: 1596-AR-M01599-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-M01599-01Size:10 Units
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CAS Number
5623-18-7
Synonyms
4- (((2-amino-4-oxo-1,4-dihydropteridin-6-yl) methyl) (methyl) amino) benzoicacid; 4-[[ (2-Amino-3,4-dihydro-4-oxo-6-pteridinyl) methyl]methylamino]benzoic Acid; p-[[ (2-Amino-4-hydroxy-6-pteridinyl) methyl]methylamino]benzoic Acid; Metfol-B; NSC 408937
Molecular Formula
C15H14N6O3
Molecular Weight
326.32
API Name
Methotrexate

Chemical Information

Metfol-B
CAS Number5623-18-7
PubChem CID135441780
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid
Molecular FormulaC15H14N6O3
Molecular Weight326.31
XLogP-0.2
Topological Polar Surface Area134
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity531
SMILES
CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H14N6O3/c1-21(10-4-2-8(3-5-10)14(23)24)7-9-6-17-12-11(18-9)13(22)20-15(16)19-12/h2-6H,7H2,1H3,(H,23,24)(H3,16,17,19,20,22)
InChIKey
QHNLFEQJGRZKTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Metfol-B
CAS: 5623-18-7
CID: 135441780
Formula: C15H14N6O3
MW: 326.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.31
XLogP3-0.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass326.11273833
Monoisotopic Mass326.11273833
Topological Polar Surface Area134 Ų
Heavy Atom Count24
Formal Charge0
Complexity531
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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