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Caffeine citrate

CAT: 0286-C00700-01Size: 500 gDry Ice: NoHazardous: Yes
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CAT#:0286-C00700-01Size:500 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
69-22-7
Synonyms
Coffeine citrate; Guaranine citrate; Methyltheobromine citrate; 1,3,7-Trimethyl-2,6-dioxopurine citrate; 1,3,7-Trimethylxanthine citrate
UN Code
UN1544
Pictogram
06 - Acute Toxicity; 07 - Irritant
UDF Signal Word
Danger
MDL Number
MFCD00044986
Hazard Statement
H301 Toxic if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation; H402 Harmful to aquatic life.
DOT Name
Alkaloids, Solid, N.O.S.
DOT Classification
Class 6.1
Packaging Group
PGIII
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P264 Wash skin thoroughly after handling; P270 Do not eat, drink, or smoke when using this product; P273 Avoid release to the environment; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Caffeine Citrate

Caffeine Citrate is commercial citrate of caffeine, though not a definite salt. It is the alkaloid caffeine, with a portion of adherent citric acid, as indicated by its pharmacopoeial name (citrated caffeine). Its general action and uses are the same as those given under caffeine. Caffeine citrate is used chiefly as a remedy for the idiopathic headache (migraine). This salt is very soluble in water, and is assimilated much more readily than pure caffeine when taken into the stomach. (NCI04)

CAS Number69-22-7
PubChem CID6241
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1,3,7-trimethylpurine-2,6-dione
Molecular FormulaC14H18N4O9
Molecular Weight386.31
Topological Polar Surface Area191
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity520
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
RCQXSQPPHJPGOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Caffeine Citrate
CAS: 69-22-7
CID: 6241
Formula: C14H18N4O9
MW: 386.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.31
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass386.10737816
Monoisotopic Mass386.10737816
Topological Polar Surface Area191 Ų
Heavy Atom Count27
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-C080115-25GCaffeine Citrate
165473Anti Caffeine citrate Pab
150056Anti Caffeine citrate Pab Rat
TB0470Caffeine

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