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6-Propyl-2-Thioxo-2,3-Dihydropyrimidin-4(1H)-One [500-50-5]

 


Identification
Copyright
CAS # 500-50-5, 6-Propyl-2-Thioxo-2,3-Dihydropyrimidin-4(1H)-One
Name
6-Propyl-2-Thioxo-2,3-Dihydropyrimidin-4(1H)-One
Synonyms
6-Propyl-2-Thioxo-1H-Pyrimidin-4-One; Spectrum1500515; Ncgc00090881-02
Molecular Formula
C7H10N2OS
Molecular Weight 170.23
CAS Registry Number
500-50-5
SMILES
C(C1=CC(NC(N1)=S)=O)CC
InChI
1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey KNAHARQHSZJURB-UHFFFAOYSA-N
down Properties
Desity 1.2±0.1g/cm3 (Cal.)  ref.
Melting point 219°C (Expl.)  ref.
Flash point 300°C (Expl.)  ref.
down Safety Data
Safety Description Safety glasses. Do not breathe dust.   ref.
down References
(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.
Market Analysis Reports
 
List of Reports Available for 6-Propyl-2-Thioxo-2,3-Dihydropyrimidin-4(1H)-One
 

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