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6-丙基-2-硫代-2,3-二氢嘧啶-4(1H)-酮 [500-50-5]

 

基本信息
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CAS 登录号:500-50-5, 6-丙基-2-硫代-2,3-二氢嘧啶-4(1H)-酮
英文名
6-Propyl-2-Thioxo-2,3-Dihydropyrimidin-4(1H)-One
别名
6-Propyl-2-Thioxo-1H-Pyrimidin-4-One; Spectrum1500515; Ncgc00090881-02
产品名称
6-丙基-2-硫代-2,3-二氢嘧啶-4(1H)-酮
分子式
C7H10N2OS
分子量 170.23
CAS 登录号
500-50-5
分子行输入简码 SMILES
C(C1=CC(NC(N1)=S)=O)CC
国际化学标识码 InChI
1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
国际化学标识检索码 InChIKey KNAHARQHSZJURB-UHFFFAOYSA-N
down 物理化学性质
密度 1.2±0.1g/cm3 (计算值)  文献
熔点 219°C (实验值)  文献
闪点 300°C (实验值)  文献
down 安全数据
安全说明 Safety glasses. Do not breathe dust.   文献
down 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) 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.
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