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Doxofylline Impurity 1

CAT: 1596-AR-D02358-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02358-02Size:25 Units
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CAS Number
1429636-74-7
Synonyms
1- ((1,3-dioxolan-2-yl) methyl) -N-methyl-4- (methylamino) -1H-imidazole-5-carboxamide; 1- (1,3-Dioxolan-2-ylmethyl) -N-methyl-4- (methylamino) -1H-imidazole-5-carboxamide
Molecular Formula
C10H16N4O3
Molecular Weight
240.26
API Name
Doxofylline

Chemical Information

Doxofylline Impurity 1
CAS Number1429636-74-7
PubChem CID131873680
IUPAC Name3-(1,3-dioxolan-2-ylmethyl)-N-methyl-5-(methylamino)imidazole-4-carboxamide
Molecular FormulaC10H16N4O3
Molecular Weight240.26
XLogP0.1
Topological Polar Surface Area77.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity270
SMILES
CNC1=C(N(C=N1)CC2OCCO2)C(=O)NC
InChI
InChI=1S/C10H16N4O3/c1-11-9-8(10(15)12-2)14(6-13-9)5-7-16-3-4-17-7/h6-7,11H,3-5H2,1-2H3,(H,12,15)
InChIKey
NZNGFFZEKHUMKT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Doxofylline Impurity 1
CAS: 1429636-74-7
CID: 131873680
Formula: C10H16N4O3
MW: 240.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.26
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass240.12224039
Monoisotopic Mass240.12224039
Topological Polar Surface Area77.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity270
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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