(S)-(+)-alpha,alpha-二苯基脯氨醇

2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-

HCID 2724899CAS 112068-01-6

子结构检索查找相似结构

基本信息

标准SMILES: OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
InChIKey: OGCGXUGBDJGFFY-INIZCTEOSA-N
分子式: C17H19NO
平均分子量: 253.34 g/mol
单同位素质量: 253.14666423

名称与标识

首选名称: 2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-
IUPAC: diphenyl-[(2S)-pyrrolidin-2-yl]methanol
中文名: (S)-(+)-alpha,alpha-二苯基脯氨醇
英文名: (S)-(-)-α,α-Diphenyl-2-pyrrolidinemethanol
分子式: C17H19NO
分子量: 253.34

名称与别名

112068-01-6(S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanolalpha,alpha-Diphenyl-L-prolinolK3HE3KC32M(S)-alpha,alpha-Diphenylprolinol(-)-alpha,alpha-Diphenylprolinol(2S)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol(s)-alpha,alpha-diphenylpyrrolidinemethanol(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (2S)-2-Pyrrolidinemethanol, alpha,alpha-diphenyl-, (S)-.ALPHA.,.ALPHA.-DIPHENYL-L-PROLINOL

展开更多名称

左旋二苯基脯氨醇S-二苯基脯胺醇奈必洛尔杂质49奈必洛尔杂质28左旋二苯基脯氨酲S-旋二苯基脯氨醇盐酸达泊西汀杂质I二苯基脯氨醇 (S)A,A-二苯基脯氨醇左旋二苯基脯氨醇(S型)(S)-DIPHENYLPROLINOL(S)-DIPHENYL(PYRROLIDIN-2-YL)METHANOLSDPPDiphenyl(2-pyrrolidinyl)methanol(S)-(-)-2-(DIPHENYLHYDROXYMETHYL)PYRROLIDINEalpha,alpha-DiphenylNebivolol Impurity 49Dextrodiphenylprolinol

(S)-.ALPHA.,.ALPHA.-DIPHENYLPROLINOL(-)-.ALPHA.,.ALPHA.-DIPHENYLPROLINOL(S)-.ALPHA.,.ALPHA.-DIPHENYLPYRROLIDINEMETHANOL(-)-.ALPHA.,.ALPHA.-DIPHENYL-2-PYRROLIDINEMETHANOL(2S)-.ALPHA.,.ALPHA.-DIPHENYL-2-PYRROLIDINEMETHANOL2-PYRROLIDINEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-, (2S)-2-PYRROLIDINEMETHANOL, .ALPHA.,.ALPHA.-DIPHENYL-, (S)-RefChem:483466

数据库标识

CAS: 112068-01-6
PubChem CID: 2724899
DTXSID: DTXSID50369275
UNII: K3HE3KC32M
EC Number: 601-153-1
Nikkaji: J370.862D

性质

结构计算性质

XLogP: 2.7
极性表面积: 32.3 Å²
氢键供体: 2
氢键受体: 2
可旋转键: 3
重原子: 19
形式电荷: 0
复杂度: 261

物理化学性质

熔点: 77 · 77-80 °C(lit.)
比旋光度: -59 · -59 º (c=3, methanol 25 ºC)
沸点: 396.54 °C · 396.54°C (rough estimate)
密度: 1.0078 · 1.0078 (rough estimate)
折射率: -66.5 ° · -66.5 ° (C=3, CHCl3)
储存条件: Inert atmosphere,Room Temperature
溶解度: Soluble in chloroform.
酸度系数(pKa): 13.15 · 13.15±0.29(Predicted)
形态: powder
颜色: white to off white ., crystal
Merck: 14 · 14,155
BRN: 17103 · 17103
InChI: 1S/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m0/s1
InChIKey: OGCGXUGBDJGFFY-INIZCTEOSA-N
SMILES: OC([C@@H]1CCCN1)(c2ccccc2)c3ccccc3
CAS 数据库: 112068 · 112068-01-6(CAS DataBase Reference)
NIST化学物质信息: -1 · S-(-)-1,1-diphenylprolinol(112068-01-6)

安全与法规

GHS分类

GHS Classification · 5 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): 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)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

安全数据

F: 10-34
wgk: 3
tsca: No
存储类别: 11 - Combustible Solids
安全说明: 26-37/39-24/25-36
海关编码: 29339900
危险品标志: Xi
危险性类别: Eye Irrit. 2Skin Irrit. 2STOT SE 3
危险类别码: 36/37/38

化学与工业

应用领域

应用(S)-(+)-alpha,alpha-二苯基脯氨醇为醇类有机物，可用作医药中间体。

用途用于制备对应的噁唑硼烷，该化合物可用于酮的硼烷介导不对称还原反应

上下游产品信息

上游原料

苯基溴化镁甲酸乙酯 L-脯氨酸四氢呋喃

试剂价格

D2735 · 1G: (S)-(-)-α,α-二苯基-2-吡咯烷甲醇(S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol — 350元
D2735 · 5G: (S)-(-)-α,α-二苯基-2-吡咯烷甲醇(S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol — 1660元