Cyclohexylphenylglycolic acid, (+)-

HCID 777375CAS 20585-34-6

基本情報

標準SMILES: O=C(O)[C@@](O)(c1ccccc1)C1CCCCC1
InChIKey: YTRNSQPXEDGWMR-CQSZACIVSA-N
分子式: C14H18O3
平均分子量: 234.29 g/mol
単同位体質量: 234.12559443

名称と識別子

優先名称: Cyclohexylphenylglycolic acid, (+)-
IUPAC: (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid
英語名: (S)-Cyclohexyl-hydroxy-phenyl-acetic acid
分子式: C14H18O3
分子量: 234.29

名称と別名

20585-34-6(s)-2-cyclohexyl-2-phenylglycolic acidCyclohexylphenylglycolic acid, (+)-alpha-Cyclohexyl-L-mandelic acid950K161U77Cyclohexaneglycolic acid, alpha-phenyl-, (S)-(+)-Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, (alphaS)-RefChem:196587(S)-Cyclohexyl-hydroxy-phenyl-acetic acid(S)-2-Cyclohexyl-2-hydroxy-2-phenylacetic acid(s)-2-cyclohexyl-2-hydroxy-phenylacetic acidMFCD08061195

名称をさらに表示

(S)-Cyclohexyl mandelic acid(S)-2,-Cyclohexylmandelic acid(2S)-CYCLOHEXYL(HYDROXY)PHENYLACETIC ACID(S)-(+)-α-Phenyl-cyclohexaneglycolic Acid(S-2-Cyclohexyl-2-Hydroxy-2-Phenylacetic Acid(αS)-α-Cyclohexyl-α-hydroxy-benzeneacetic AcidBenzeneacetic acid, α-cyclohexyl-α-hydroxy-, (αS)-

(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid(S)-2-Cyclohexyl-2-hydroxy-2-phenylaceticacid(S)-CHPGAUNII-950K161U77SCHEMBL198312(+)-cyclohexylphenylglycolic acidYTRNSQPXEDGWMR-CQSZACIVSA-NDTXSID101351150

データベース識別子

CAS: 20585-34-6
PubChem CID: 777375
DTXSID: DTXSID101351150
UNII: 950K161U77
EC Number: 675-871-9
Nikkaji: J1.044.762C

物性

構造計算による物性

XLogP: 3
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: 265

物理化学的性質

融点: 143 · 143-145°C
沸点: 408.6 · 408.6±25.0 °C(Predicted)
比重(密度): 1.206 · 1.206±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Chloroform, Ethanol, Methanol
外見: Solid
酸解離定数(Pka): 3.49 · 3.49±0.25(Predicted)
色: White to Off-White

化学的性質

化学的特性White to Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

薬理情報

Metabolism/Metabolites2-cyclohexyl-2-phenylglycolic acid is a known human metabolite of (s)-oxybutynin.

応用分野

使用(S)-2-Cyclohexyl-2-hydroxy-phenylacetic Acid (cas# 20585-34-6) is a compound useful in organic synthesis.

上流・下流製品情報

上流原料

Benzeneacetaldehyde, α-cyclohexyl-α-hydroxy-, (αS)-

サプライヤー22 社

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