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Theacrine

Theacrine structure

CAS No:
2309-49-1
Formula:
C9H12N4O3
Chemical Name:
Theacrine
Synonyms:
1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3,7,9-tetramethyl-;Uric acid,1,3,7,9-tetramethyl-;7,9-Dihydro-1,3,7,9-tetramethyl-1H-purine-2,6,8(3H)-trione;Tetramethyluric acid;Temorine;Ba 2750;1,3,7,9-Tetramethyluric acid;Temurin;Theacrine;NSC 8809;TeaCrine;1,3,7,9-Tetramethylpurine-2,6,8-trione
Categories:
Active Pharmaceutical Ingredients > Other Chemical Drugs

Description

Solid

1,3,7,9-tetramethyluric acid is an oxopurine that is uric acid in which the hydrogens at positions 1,3,7 and 9 are replaced by methyl groups. It is a purine alkaloid that is found in Chinese tea known as kucha (Camellia assamica var. kucha) and exhibits anti-inflammatory and analgesic properties. It has a role as a plant metabolite, an anti-inflammatory agent, an analgesic and a human xenobiotic metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.

Theacrine Basic Attributes

Molecular Weight：

224.22

Exact Mass：

224.22

EC Number：

218-994-1

UNII：

EJ939L81MY

NSC Number：

8809

DSSTox ID：

DTXSID90177659

HScode：

2933990090

Characteristics

PSA：

64.2

XLogP3：

-0.2

Appearance：

Solid

Density：

1.48g/cm3

Melting Point：

226 °C

Boiling Point：

295°C at 760 mmHg

Flash Point：

121.6ºC

Refractive Index：

1.65

Water Solubility：

33mg/L(room temperature)

Vapor Pressure：

0.00156mmHg at 25°C

Safety Information

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

1,3,7,9-tetramethyluric acid

Computed Properties

Molecular Weight:224.22
XLogP3:-0.2
Hydrogen Bond Acceptor Count:3
Exact Mass:224.09094026
Monoisotopic Mass:224.09094026
Topological Polar Surface Area:64.2
Heavy Atom Count:16
Complexity:442
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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