Name: Pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo-, ethyl ester
SKU: 427878-70-4

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Basic Information

Molecular Structure:
CAS No.:	427878-70-4
Name:	Pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo-, ethyl ester
Article Data:	13

Formula:	C₁₀H₁₁N₃O₃
Molecular Weight:	221.216
Synonyms:	5-Methyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester;
Density:	1.417 g/cm³
Boiling Point:	400.913 °C at 760 mmHg
Flash Point:	196.265 °C
PSA:	76.46000
LogP:	0.50770

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Specification

The Ethyl 5-methyl-4-oxo-3,4-dihydropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate, with the CAS registry number 427878-70-4, is also known as 5-Methyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester. This chemical's molecular formula is C₁₀H₁₁N₃O₃ and molecular weight is 221.21. What's more, its systematic name is Ethyl 5-methyl-4-oxo-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Physical properties of Ethyl 5-methyl-4-oxo-3,4-dihydropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate are: (1)ACD/LogP: 0.884; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.76; (6)ACD/BCF (pH 7.4): 2.76; (7)ACD/KOC (pH 5.5): 72.05; (8)ACD/KOC (pH 7.4): 72.05; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.69 Å²; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 56.317 cm³; (15)Molar Volume: 156.128 cm³; (16)Polarizability: 22.326×10^-24cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.417 g/cm³; (19)Flash Point: 196.265 °C; (20)Enthalpy of Vaporization: 65.185 kJ/mol; (21)Boiling Point: 400.913 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cn2N\C=N/C(=O)c2c1C
(2)Std. InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-4-13-8(6(7)2)9(14)11-5-12-13/h4-5H,3H2,1-2H3,(H,11,12,14)
(3)Std. InChIKey: XCUHVGKOOKXZNK-UHFFFAOYSA-N