CAS No.1001917-37-8,3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-N-(2-pyridinylmethyl)-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-7-methanesulfonamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1001917-37-8
Name:	3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-N-(2-pyridinylmethyl)-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-7-methanesulfonamide
Article Data:	2

Formula:	C₂₅H₂₁N₅O₃S
Molecular Weight:	471.53
Synonyms:	3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-n-(2-pyridinylmethyl)-5H-benzo(4,5)cyclohepta(1,2-b)pyridine-7-methanesulfonamide;
Density:	1.394 g/cm³
Boiling Point:	761.011 °C at 760 mmHg
Flash Point:	414.045 °C
PSA:	115.22000
LogP:	4.63500

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Specification

The MK-8033, with the CAS registry number 1001917-37-8, is also known as 3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-N-(2-pyridinylmethyl)-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-7-methanesulfonamide. This chemical's molecular formula is C₂₅H₂₁N₅O₃S and molecular weight is 471.53.

Physical properties of MK-8033 are: (1)ACD/LogP: 0.478; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1.31; (6)ACD/BCF (pH 7.4): 1.32; (7)ACD/KOC (pH 5.5): 41.84; (8)ACD/KOC (pH 7.4): 41.95; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 115.22 Å²; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 131.613 cm³; (15)Molar Volume: 338.37 cm³; (16)Polarizability: 52.175×10^-24cm³; (17)Surface Tension: 59.074 dyne/cm; (18)Density: 1.394 g/cm³; (19)Flash Point: 414.045 °C; (20)Enthalpy of Vaporization: 110.844 kJ/mol; (21)Boiling Point: 761.011 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cn1cc(cn1)c2cc3c(ccc4ccc(cc4c3=O)CS(=O)(=O)NCc5ccccn5)nc2
(2)Std. InChI: InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
(3)Std. InChIKey: VMJFTOSOFDEKTM-UHFFFAOYSA-N