-
Name
3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-N-(2-pyridinylmethyl)-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-7-methanesulfonamide
- EINECS
- CAS No. 1001917-37-8
- Article Data2
- CAS DataBase
- Density 1.394 g/cm3
- Solubility
- Melting Point
- Formula C25H21N5O3S
- Boiling Point 761.011 °C at 760 mmHg
- Molecular Weight 471.53
- Flash Point 414.045 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-(1-Methyl-1H-pyrazol-4-yl)-5-oxo-n-(2-pyridinylmethyl)-5H-benzo(4,5)cyclohepta(1,2-b)pyridine-7-methanesulfonamide;
- PSA 115.22000
- LogP 4.63500
MK-8033 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
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