Caffeine Impurity 10

CAT: 1596-AR-C05714-02Size: 25 UnitsDry Ice: NoHazardous: No

1 / 1

CAT#:1596-AR-C05714-02Size:25 Units

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1597448-45-7

Molecular Formula

C8H12N4O3

Molecular Weight

212.21

API Name

Caffeine

Chemical Information

Pentoxifylline Impurity 9

CAS Number	1597448-45-7
PubChem CID	176478304
IUPAC Name	methyl-[3-methyl-5-(methylamino)imidazole-4-carbonyl]carbamic acid
Molecular Formula	C8H12N4O3
Molecular Weight	212.21
XLogP	0.5
Topological Polar Surface Area	87.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	271

SMILES

CNC1=C(N(C=N1)C)C(=O)N(C)C(=O)O

InChI

InChI=1S/C8H12N4O3/c1-9-6-5(11(2)4-10-6)7(13)12(3)8(14)15/h4,9H,1-3H3,(H,14,15)

InChIKey

NBKUZIYGZSJSKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1597448-45-7

CID: 176478304

Formula: C8H12N4O3

MW: 212.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.21
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
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
AR-C01077-01	Caffeine Impurity 4
AR-C01076-01	Caffeine Impurity 3
AR-C01078-01	Caffeine Impurity 5
AR-C01081-01	Caffeine Impurity 8
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)