-
Name
Methyl 5-methyl-4-oxo-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
- EINECS
- CAS No. 310431-29-9
- Article Data4
- CAS DataBase
- Density 1.47 g/cm3
- Solubility
- Melting Point
- Formula C9H9N3O3
- Boiling Point 393.9 °C at 760 mmHg
- Molecular Weight 207.189
- Flash Point 192 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-Methyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylicacid methyl ester;
- PSA 76.72000
- LogP 0.52990
Methyl 5-methyl-4-oxo-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate Specification
The Methyl 5-methyl-4-oxo-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate, with the CAS registry number 310431-29-9, is also known as 5-Methyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid methyl ester and Pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid, 1,4-dihydro-5-methyl-4-oxo-, methyl ester. It belongs to the product category of API intermediates. This chemical's molecular formula is C9H9N3O3 and formula weight is 207.188. What's more, its systematic name is called Methyl 5-methyl-4-oxo-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
Physical properties about this chemical are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.14; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.44; (8)ACD/KOC (pH 7.4): 28.44; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.9 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 51.7 cm3; (15)Molar Volume: 140 cm3; (16)Surface Tension: 55 dyne/cm; (17)Enthalpy of Vaporization: 64.39 kJ/mol; (18)Vapour Pressure: 2.05E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cn2N\C=N/C(=O)c2c1C;
(2)InChI: InChI=1/C9H9N3O3/c1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12/h3-4H,1-2H3,(H,10,11,13);
(3)InChIKey: PMKPHIGFZNWPQI-UHFFFAOYAG;
(4)Std. InChI: InChI=1S/C9H9N3O3/c1-5-6(9(14)15-2)3-12-7(5)8(13)10-4-11-12/h3-4H,1-2H3,(H,10,11,13);
(5)Std. InChIKey: PMKPHIGFZNWPQI-UHFFFAOYSA-N.
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