CAS 55699-12-2 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid (HCID 20345905)

基本情報

CAS: 55699-12-2
標準SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC(=O)O
InChIKey: SZKABAZTVCKJNT-UHFFFAOYSA-N
分子式: C14H20O3
平均分子量: 236.31 g/mol

名称と識別子

優先名称: 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid
IUPAC: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid
現地名: 2-(4-TERT-ブチル-3-ヒドロキシ-2,6-ジメチルフェニル)酢酸
英語名: 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid
分子式: C14H20O3
分子量: 236.31

名称と別名

55699-12-22-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acidOxymetazoline EP Impurity D2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)acetic acid4-tert-Butyl-2,6-dimethyl-3-hydroxyphenylacetic Acid[4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetic AcidOxymetazoline Hydrochloride Imp. D (EP); Oxymetazoline Imp. D (EP); [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetic Acid; Oxymetazoline Hydrochloride Impurity D; Oxymetazoline Impurity D4-t-butyl-2,6-dimethyl-3-hydroxyphenyl acetic acidSCHEMBL11315628SZKABAZTVCKJNT-UHFFFAOYSA-NFCA69912Benzeneacetic acid, 4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethyl-

名称をさらに表示

2-(4-TERT-ブチル-3-ヒドロキシ-2,6-ジメチルフェニル)酢酸4-TERT-ブチル-2,6-ジメチル-3-ヒドロキシフェニル酢酸Oxymetazoline hydrochloride EP impurity DOxymetazoline EP ImpurityHydroxymethazoline EP Impurity D[4-(1,1-Dimethylethyl)-3-hydroxy-2,Oxymetazoline Hydrochloride Impurity DOxymetazoline Impurity 4（Oxymetazoline EP Impurity D）4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetic Acid

MFCD11100006DB-3167754-tert.-Butyl- 2,6-dimethyl-3-hydroxyphenylacetic acid4-tert.-Butyl-2,6-dimethyl-3-hydroxyphenylacetic acid2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)aceticacid2-(4-tert-butyl-3-hydroxy-2,6-dimethyl-phenyl)acetic acid

データベース識別子

CAS: 55699-12-2
PubChem CID: 20345905
EC Number: 641-888-5

物性

構造計算による物性

XLogP: 3.4
極性表面積: 57.5 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: 3
重原子数: 17
形式電荷: 0
複雑度: 280

物理化学的性質

融点: 165 · 165-167°C
沸点: 370.5 · 370.5±37.0 °C(Predicted)
比重(密度): 1.101 · 1.101±0.06 g/cm3(Predicted)
貯蔵温度: Refrigerator
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 4.33 · 4.33±0.10(Predicted)
外見: 個体
色: 白色～淡黄色
主な用途: 医薬品低分子化合物
InChI: 1S/C14H20O3/c1-8-6-11(14(3,4)5)13(17)9(2)10(8)7-12(15)16/h6,17H,7H2,1-5H3,(H,15,16)
InChIKey: SZKABAZTVCKJNT-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C(C)(C)C)=CC(C)=C1CC(O)=O