氯甲西泮
[CAS# 848-75-9]

基本信息

• 产品名称: 氯甲西泮
• 英文名: Lormetazepam
• 别名: 2H-1,4-Benzodiazepin-2-One, 1,3-Dihydro-7-Chloro-5-(O-Chlorophenyl)-3-Hydroxy-1-; 2H-1,4-Benzodiazepin-2-One, 1,3-Dihydro-7-Chloro-5-(O-Chlorophenyl)-3-Hydroxy-1-Methyl-; 2H-1,4-Benzodiazepin-2-One, 7-Chloro-5-(2-Chlorophenyl)-1,3-Dihydro-3-Hydroxy-1-Methyl-
• 分子式: C₁₆H₁₂Cl₂N₂O₂
• 分子量: 335.19
• CAS 登录号: 848-75-9
• EINECS 登录号: 212-700-5
• 分子行输入简码 SMILES: C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl
• 国际化学标识码 InChI: 1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
• 国际化学标识检索码 InChIKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N

物理化学性质

• 密度: 1.4±0.1g/cm³ （计算值）
• 沸点: 575.8±50.0°C at 760 mmHg （计算值）
• 闪点: 302.1±30.1°C （计算值）

安全数据

• 受管制化学品: DEA 药物编码: 2774

参考文献

• (1): Tapan Sanghvi, Nina Ni, Michael Mayersohn, Samuel H. Yalkowsky. Predicting Passive Intestinal Absorption Using A Single Parameter, QSAR Comb. Sci. 2003, 22(2), 247-257131 compounds and their 'Fraction Absorbed' values have been obtained from the table given in the paper. Some compounds had multiple values reported (as obtained from various references). These have been averaged and provided by us in the SDF and AMP files. The "Sanghvi_values.txt" file contains all data (as reported in Table 1) and "Sanghvi_avg_values.txt" contains averaged data for compounds with multiple entries (as reported in Table 2). "Benserazide, HCl" was retrieved as "Benserazide", "Ceftriaxone, Na" as "Ceftriaxone", "Foscarnet, Na" as "Foscarnet", "L-Dopa" as "Levodopa", "L-Leucine" as "Leucine" and "Triacrilast" as "Tiacrilast". The last compound was found to be mispelt as checked from the original reference.
• (2): Matthew D. Wessel, Peter C. Jurs, John W. Tolan, and Steven M. Muskal. Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure, J. Chem. Inf. Comput. Sci., 1998, 38(4), 726-735A total of 86 drugs and their %HIA (Human Intestinal Absorption) values taken from the table given in the paper. Compound "trovoflaxicin" was retrieved as "trovafloxacin", "acetylsalicylic acid" as "aspirin", and "phenoxymethylpenicillinic acid" as "penicillinv" from ChemIDplus. Fragment removed from "timolol maleate" during "wash". AMP file has a "Label" column indicating 9 compounds used as a "Cross-Validation Set" and 10 compounds used as an "External Prediction Set" by the authors. Rest of the compounds are labeled as "Training Set".
• (3): Oprea, T. I. and Gottfries, J.. Toward Minimalistic Modeling of Oral Drug Absorption, J. Mol. Graphics Modell. 1999, 17 (5-6), 261-274"The data set consists of 85 compounds, for which Wessel and co-workers gathered %HIA values from the literature. Sixteen of these 85 structures have Caco-2 cell permeability data, originating from Artursson and Karlsson that were used in the QSAR models proposed by Van de Waterbeemd et. al. and by Norinder et. al. In addition, Yazdanian et. al. reported Caco-2 cell permeability data for 29 of these 85 structures. Thus, three experimental measures were used to derive our QSAR model".
• (4): Oleg A. Raevsky, Klaus-J. Schaper, Per Artursson, James W. McFarland. A Novel Approach for Prediction of Intestinal Absorption of Drugs in Humans based on Hydrogen Bond Descriptors and Structural Similarity, Quant. Struct.-Act. Relat. 2002, 20(5-6), 402-413.