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Caffeidine

CAT: 0572-TRC-C080200-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C080200-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20041-90-1
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CNC(=O)c1c(NC)ncn1C
Molecular Formula
C7 H12 N4 O
Molecular Weight
168.2
InChI
InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)
Additionnal Information
IUPAC name: N,3-dimethyl-5-(methylamino)imidazole-4-carboxamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Caffeidine

structure given in first source

CAS Number20041-90-1
PubChem CID159880
IUPAC NameN,3-dimethyl-5-(methylamino)imidazole-4-carboxamide
Molecular FormulaC7H12N4O
Molecular Weight168.20
XLogP0.5
Topological Polar Surface Area59
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity173
SMILES
CNC1=C(N(C=N1)C)C(=O)NC
InChI
InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)
InChIKey
FNYXJOYPHLKLRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Caffeidine
CAS: 20041-90-1
CID: 159880
Formula: C7H12N4O
MW: 168.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.20
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass168.10111102
Monoisotopic Mass168.10111102
Topological Polar Surface Area59 Ų
Heavy Atom Count12
Formal Charge0
Complexity173
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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