Caffeine Impurity 9

CAT: 1299-RM-C010609-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C010609-03Size:50 mg

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CAS Number

54536-15-1

Synonyms

4- (1,3-dimethylureido) -1-methyl-1H-imidazole-5-carboxylic acid

Molecular Formula

C8H12N4O3

Molecular Weight

212.21

Target Alternative Name

Caffeine

Product Name Synonym

4- (1,3-dimethylureido) -1-methyl-1H-imidazole-5-carboxylic acid

Chemical Information

Caffeidine acid

structure given in first source

CAS Number	54536-15-1
PubChem CID	126542
IUPAC Name	3-methyl-5-[methyl(methylcarbamoyl)amino]imidazole-4-carboxylic acid
Molecular Formula	C8H12N4O3
Molecular Weight	212.21
XLogP	-0.6
Topological Polar Surface Area	87.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	271

SMILES

CNC(=O)N(C)C1=C(N(C=N1)C)C(=O)O

InChI

InChI=1S/C8H12N4O3/c1-9-8(15)12(3)6-5(7(13)14)11(2)4-10-6/h4H,1-3H3,(H,9,15)(H,13,14)

InChIKey

KCDXKHFRZVPYRR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54536-15-1

CID: 126542

Formula: C8H12N4O3

MW: 212.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.21
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	212.09094026
Monoisotopic Mass	212.09094026
Topological Polar Surface Area	87.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	271
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
RM-C010612-01	Caffeine EP Impurity E (caffeidine)
RM-C010611-01	Caffeine Impurity 11
RM-C010617-01	Caffeine Impurity 17
RM-C010618-01	Caffeine Impurity 18
RM-C010613-01	Caffeine Impurity 13
RM-C010610-01	Caffeine Impurity 10
RM-C010608-01	Caffeine Impurity 8
RM-C010615-01	Caffeine Impurity 15
RM-C010616-01	Caffeine Impurity 16
RM-C010614-01	Caffeine Impurity 14