Caffeine Impurity 4

CAT: 1596-AR-C01077-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C01077-01Size:10 Units

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CAS Number

55782-76-8

Synonyms

N- (6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl) -N-methylformamide; 6-Amino-5- (N-formyl-N-methyl) -3-methyluracil

Molecular Formula

C7H10N4O3

Molecular Weight

198.18

API Name

Caffeine

Chemical Information

AB-323/25048036

CAS Number	55782-76-8
PubChem CID	4116256
IUPAC Name	N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-methylformamide
Molecular Formula	C7H10N4O3
Molecular Weight	198.18
XLogP	-2
Topological Polar Surface Area	95.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	336

SMILES

CN1C(=O)C(=C(NC1=O)N)N(C)C=O

InChI

InChI=1S/C7H10N4O3/c1-10(3-12)4-5(8)9-7(14)11(2)6(4)13/h3H,8H2,1-2H3,(H,9,14)

InChIKey

NAFROSSUTOOOGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55782-76-8

CID: 4116256

Formula: C7H10N4O3

MW: 198.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.18
XLogP3	-2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	198.07529019
Monoisotopic Mass	198.07529019
Topological Polar Surface Area	95.7 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	336
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-C01076-01	Caffeine Impurity 3
AR-C01078-01	Caffeine Impurity 5
AR-C01081-01	Caffeine Impurity 8
AR-C05714-01	Caffeine Impurity 10
AR-C05713-01	Caffeine Impurity 9
AR-T01780-01	Caffeine EP Impurity B
AR-C01069-01	Caffeine EP Impurity E HCl (Caffeidine HCl)
AR-C05715-01	Caffeine Impurity 3-13C-d3
AR-C01072-01	Caffeine Impurity 1 Sodium Salt
AR-C05716-01	N-Nitroso Caffeine EP Impurity E (N-Nitroso Caffeidine)