(S)-(+)-alpha,alpha-二苯基脯氨醇

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)

标识与物理属性

CAS No.	112068-01-6
分子式	C17H19NO
平均分子量	253.34 g/mol
单同位素质量	253.14666423 g/mol
SMILES	OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
InChIKey	OGCGXUGBDJGFFY-INIZCTEOSA-N
PubChem CID	2724899
EC No.	601-153-1
DTXSID	DTXSID50369275
中文名	(S)-(+)-alpha,alpha-二苯基脯氨醇

XLogP	2.7
极性表面积	32.3
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
熔点	77-80 °C(lit.)
比旋光度	-59 º (c=3, methanol 25 ºC)
沸点	396.54°C (rough estimate)
密度	1.0078 (rough estimate)
折射率	-66.5 ° (C=3, CHCl3)
储存条件	Inert atmosphere,Room Temperature
溶解性	Soluble in chloroform.
pKa（酸度系数）	13.15±0.29(Predicted)
形态	powder
颜色	white to off white ., crystal
Merck	14,155
BRN	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	112068-01-6(CAS DataBase Reference)
NIST化学物质信息	S-(-)-1,1-diphenylprolinol(112068-01-6)

GHS 分类	WarningH315 (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 exposureRespiratory 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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (95.7%)
F	10-34
水危害等级（WGK）	3
TSCA 清单状态	No
储存类别	11 - Combustible Solids
安全说明（S）	26-37/39-24/25-36
海关编码	29339900
危险品标志	Xi
危险类别	Eye Irrit. 2Skin Irrit. 2STOT SE 3
危险类别码（R）	36/37/38

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