CAS 956317-36-5 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (HCID 53260165)

基本情報

CAS: 956317-36-5
標準SMILES: Cc1ccc(-n2nccn2)c(C(=O)O)c1
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
分子式: C10H9N3O2
平均分子量: 203.2 g/mol
単同位体質量: 203.06947653

名称と識別子

優先名称: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
IUPAC: 5-methyl-2-(triazol-2-yl)benzoic acid
現地名: 5-メチル-2-(2H-1,2,3-トリアゾール-2-イル)安息香酸
英語名: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
分子式: C10H9N3O2
分子量: 203.2

名称と別名

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid956317-36-5DTXSID20693236EC 689-732-5RefChem:103112DTXCID90643985689-732-55-methyl-2-(triazol-2-yl)benzoic acidMFCD183826792-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACIDBENZOIC ACID, 5-METHYL-2-(2H-1,2,3-TRIAZOL-2-YL)-DS-6295

名称をさらに表示

5-メチル-2-(2H-1,2,3-トリアゾール-2-イル)安息香酸2-(2H-1,2,3-トリアゾール-2-イル)-5-メチル安息香酸EOS-61935Suvorexant internate 1Suvorexant Impurity 19Piperidine,1-(3-butyn-7-yl)-5-Methyl-2-(1,2,3-triazol-2-yl)benzoic acid5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoicaci

SY0468615-methyl-2-[1,2,3]triazol-2-yl-benzoic acid5-methyl-2-(1,2,3-triazol-2-yl) benzoic acidBCP079775-Methyl-2-(L6G8CGH2VLSuvorexant intermediate IISCHEMBL934700

データベース識別子

CAS: 956317-36-5
PubChem CID: 53260165
DTXSID: DTXSID20693236
UNII: L6G8CGH2VL
EC Number: 689-732-5
Nikkaji: J3.100.093I

物性

構造計算による物性

XLogP: 1.8
極性表面積: 68 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 241

物理化学的性質

融点: 174 · 174-176℃
沸点: 413 ℃ · 413℃
比重(密度): 1.35 · 1.35
蒸気圧: 0 · 0-0.001Pa at 20-70℃
闪点: 204 ℃ · 204℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: Solid:particulate/powder
酸解離定数(Pka): 3 · 3.00±0.36(Predicted)
色: White to Light yellow
InChI: InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1N1N=CC=N1
LogP: 0.3 · 0.3
表面張力: 56.7 mN/m · 56.7mN/m at 1.552g/L and 21.7℃

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 20-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29869

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

hs_code: 2933.99.8290

化学と産業

応用分野

使用5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid is mainly used as an intermediate in organic synthesis and medicinal chemistry. It is used in the synthesis of Suvorexant, an orexin antagonist drug used in the treatment of insomnia.