Mitratapide supplier | CasNO.179602-65-4

Name
Mitratapide
EINECS
CAS No. 179602-65-4
Density 1.37
Solubility
Melting Point
Formula C₃₆H₄₁ClN₈O₄S
Boiling Point 869.8°Cat760mmHg
Molecular Weight 717.28
Flash Point 479.8°C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3H-1,2,4-Triazol-3-one,4-[4-[4-[4-[[2-(4-chlorophenyl)-2-[[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-(1-methylpropyl)-,[2S-[2a,4a(S*)]]-;Mitratapide;R 103757;2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2S,4R)-2-(4-chlorophenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3- one;
PSA 130.00000
LogP 5.68300

Mitratapide Specification

The Mitratapide, with the CAS registry number 179602-65-4, has the systematic name of 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2S,4R)-2-(4-chlorophenyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3- one. And the molecular formula of the chemical is C₃₆H₄₁ClN₈O₄S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.02; (2)# of Rule of 5 Violations: 3 ; (3)#H bond acceptors: 12; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 126.09 Å²; (7)Index of Refraction: 1.678; (8)Molar Refractivity: 196.97 cm³; (9)Molar Volume: 522.3 cm³; (10)Polarizability: 78.08×10^-24cm³; (11)Surface Tension: 55.3 dyne/cm; (12)Density: 1.37 g/cm³; (13)Flash Point: 479.8 °C; (14)Enthalpy of Vaporization: 126.41 kJ/mol; (15)Boiling Point: 869.8 °C at 760 mmHg; (16)Vapour Pressure: 1.07E-30 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(/N=C\N1c2ccc(cc2)N7CCN(c6ccc(OC[C@H]3O[C@@](OC3)(c4ccc(Cl)cc4)CSc5nncn5C)cc6)CC7)[C@H](C)CC
(2)InChI: InChI=1/C36H41ClN8O4S/c1-4-26(2)45-35(46)44(25-39-45)31-11-9-29(10-12-31)42-17-19-43(20-18-42)30-13-15-32(16-14-30)47-21-33-22-48-36(49-33,27-5-7-28(37)8-6-27)23-50-34-40-38-24-41(34)3/h5-16,24-26,33H,4,17-23H2,1-3H3/t26-,33-,36-/m1/s1
(3)InChIKey: HQSRVYUCBOCBLY-XOOFNSLWBA

Product Name

Mitratapide

Mitratapide Specification

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