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63768-47-8

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Basic Information
CAS No.: 63768-47-8
Name: 7,8-dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylic acid
Molecular Structure:
Molecular Structure of 63768-47-8 (7,8-dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylic acid)
Formula: C15H11NO5
Molecular Weight: 285.25
Synonyms: 4H-Pyrano(3,2-c)quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-;Bay w 8199;BAY-w 8199;MY-1250;
Density: 1.522 g/cm3
Boiling Point: 606.751 °C at 760 mmHg
Flash Point: 320.751 °C
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Specification

The MY 1250, with the CAS registry number 63768-47-8, is also known as 4H-Pyrano[3,2-c]quinoline-2-carboxylic acid, 5,6-dihydro-7,8-dimethyl-4,5-dioxo-. This chemical's molecular formula is C15H11NO5 and molecular weight is 285.25. What's more, its systematic name is 7,8-Dimethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-2-carboxylic acid. This chemical is an active metabolite of the prodrug repirinast.

Physical properties of MY 1250 are: (1)ACD/LogP: 2.366; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.08; (4)ACD/LogD (pH 7.4): -1.38; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 92.7 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 70.732 cm3; (15)Molar Volume: 187.381 cm3; (16)Polarizability: 28.041×10-24cm3; (17)Surface Tension: 71.6 dyne/cm; (18)Density: 1.522 g/cm3; (19)Flash Point: 320.751 °C; (20)Enthalpy of Vaporization: 94.824 kJ/mol; (21)Boiling Point: 606.751 °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\2C=3C(=O)Nc1c(c(ccc1C=3O/C(C(=O)O)=C/2)C)C
(2)Std. InChI: InChI=1S/C15H11NO5/c1-6-3-4-8-12(7(6)2)16-14(18)11-9(17)5-10(15(19)20)21-13(8)11/h3-5H,1-2H3,(H,16,18)(H,19,20)
(3)Std. InChIKey: KKCFYNQIBLXNSC-UHFFFAOYSA-N