CAS 93703-24-3 8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione (HCID 1548797)

基本情報

CAS: 93703-24-3
標準SMILES: Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21
InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N
分子式: C6H5BrN4O2
平均分子量: 245.03 g/mol
単同位体質量: 243.95959

名称と識別子

優先名称: 8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione
IUPAC: 8-bromo-3-methyl-7H-purine-2,6-dione
現地名: 8-ブロモ-3-メチルキサンチン
英語名: 8-Bromo-3-methyl-xanthine
分子式: C6H5BrN4O2
分子量: 245.03

名称と別名

8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dioneRefChem:547747819-117-093703-24-38-Bromo-3-methyl-1H-purine-2,6(3H,7H)-dione8-BROMO-3-METHYL-XANTHINE8-bromo-3-methylxanthine8-bromo-3-methyl-7H-purine-2,6-dione8-bromo-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3-methyl-8-bromoxanthineMFCD004625288-Bromo-3-methyl-3,7-dihydropurine-2,6-dione

名称をさらに表示

8-ブロモ-3-メチルキサンチンLinaint-F8-Bromo-3-methyLLinagliptin Impurity 973-Bromo-3-methylxanthine8-Bromo 2-methyl xanthine-1H-purine-2,6(3H,7H)-dioneLinagliptin 8-Bromo Impurity

C6H5BrN4O28-BROMO-3,9-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONELinagliptin Impurity 758-BROMO-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE8-bromo-3-methyl-1H-purine-2,6(3H,9H)-dioneF0373-00011H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-3-Methyl-8-bromoxanthine; 8-Bromo-3-methyl-3,7-dihydropurine-2,6-dione; 8-Bromo-3-methylxanthine; Linagliptin 8-Bromo Impurity

データベース識別子

CAS: 93703-24-3
PubChem CID: 1548797
DTXSID: DTXSID50364285
UNII: EFS66989G3
EC Number: 819-117-0
Nikkaji: J3.359.719C、J3.804.104E

物性

構造計算による物性

XLogP: 0.3
極性表面積: 78.1 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 271

物理化学的性質

融点: 300 °C · 300°C(lit.)
比重(密度): 1.974 · 1.974
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: DMF (Slightly), DMSO (Slightly)
外見: powder to crystal
酸解離定数(Pka): 7.65 · 7.65±0.20(Predicted)
色: White to Almost white
InChI: InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChIKey: QTEQVEJOXGBDGI-UHFFFAOYSA-N
SMILES: N1C2=C(N(C)C(=O)NC2=O)NC=1Br

化学的性質

化学的特性Light yellow solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.