1-Methylbarbituric acid supplier

Name
N-METHYLBARBITURIC ACID
EINECS 219-894-0
CAS No. 2565-47-1
Article Data36
CAS DataBase
Density 1.379g/cm³
Solubility
Melting Point 132 °C
Formula C₅H₆N₂O₃
Boiling Point 279.7°Cat760mmHg
Molecular Weight 142.114
Flash Point 122.9°C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Barbituricacid, 1-methyl- (6CI,7CI,8CI);1-Methylbarbituric acid;1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione;3-Methylbarbituric acid;N-Methylbarbituric acid;NSC 81440;
PSA 75.09000
LogP -1.22080

1-Methylbarbituric acid Specification

The 1-Methylbarbituric acid, with the cas registry number 2565-47-1, has the systematic name of 1-methylpyrimidine-2,4,6(1H,3H,5H)-trione. The molecular formula of the chemical is C₅H₆N₂O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.23; (4)ACD/LogD (pH 7.4): -2.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.64; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 57.69 ?2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 30.46 cm3; (15)Molar Volume: 103 cm3; (16)Polarizability: 12.07 10-24cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.379 g/cm3; (19)Flash Point: 122.9 °C; (20)Enthalpy of Vaporization: 60.17 kJ/mol; (21)Boiling Point: 279.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000478 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(C(=O)NC(=O)C1)C
(2)InChI: InChI=1/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
(3)InChIKey: DCGGMHIZEAHUJL-UHFFFAOYAT

Product Name

N-METHYLBARBITURIC ACID

1-Methylbarbituric acid Specification

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