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Paraxanthine

Paraxanthine structure

CAS No:
611-59-6
Formula:
C7H8N4O2
Chemical Name:
Paraxanthine
Synonyms:
1H-Purine-2,6-dione,3,7-dihydro-1,7-dimethyl-;Paraxanthine;3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione;1,7-Dimethylxanthine;NSC 400018;1,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Categories:
Cosmetic Ingredient > Skin Conditioning

Description

Paraxanthine, a caffeine metabolite, provides protection against Dopaminergic cell death via stimulation of Ryanodine Receptor Channels.

Solid

1,7-dimethylxanthine is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.

Paraxanthine Basic Attributes

Molecular Weight：

180.16

Exact Mass：

180.16

EC Number：

210-271-9

UNII：

Q3565Y41V7

NSC Number：

400018

DSSTox ID：

DTXSID2052281

Characteristics

PSA：

67.2

XLogP3：

-0.2

Appearance：

white solid

Density：

1.6 g/cm3

Melting Point：

297-299 °C

Boiling Point：

312.97°C (rough estimate)

Flash Point：

9℃

Refractive Index：

1.737

Water Solubility：

ethanol: 0.6mg/mL

Storage Conditions：

-20°C Freezer

Toxicity：

mmo-esc 150 mg/L CSHSAZ 16,337,52

Collision Cross Section：

133.24 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|135.63 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|134 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|138.7 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|149.5 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|132.4 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]|134.5 Å² [M+H]+

Safety Information

Transport codes：

UN1230 - class 3 - PG 2 - Methanol, solution

wgk germany：

hazard class code：

22-39/23/24/25-23/24/25-11

safety instructions：

22-24/25-45-36/37-16-7

RTECS Number：

RV9380000

Marks：

Xn,T,F

Stability/Shelf Life：

Store tightly sealed at RT

Precautionary statement(s)：

P210-P260-P280-P301 + P310-P311

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory.

Drug Information

Metabolism/Metabolites：

Paraxanthine has known human metabolites that include 1,7-Dimethyluric acid and 1-Methylxanthine.

MeSH Entry Terms：

1,7-dimethylxanthine

Paraxanthine Use and Manufacturing

Uses

adenosine receptor agonist, CNS stimulant

Use Classification：

Pharmaceuticals

Computed Properties

Molecular Weight:180.16
XLogP3:-0.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:180.06472551
Monoisotopic Mass:180.06472551
Topological Polar Surface Area:67.2
Heavy Atom Count:13
Complexity:267
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of Paraxanthine

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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