Almitrine-raubasine supplier | CasNO.76997-30-3

Name
Almitrine-raubasine
EINECS
CAS No. 76997-30-3
Density
Solubility
Melting Point
Formula C₂₆H₂₉F₂N₇.C₂₁H₂₄N₂O₃
Boiling Point 606.2 °C at 760 mmHg
Molecular Weight 829.98
Flash Point 320.4 °C;
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5023SE;Oxayohimban-16-carboxylic acid,16,17-didehydro-19-methyl-,methyl ester,(19R)-,mixt. with 6-[4-[bis(4-fluorophenyl)methyl]-1- piperazinyl]-N,N'-di-2-propenyl-1,3,5- triazine-2,4-diamine;Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19alpha)-, mixt. with 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N-di-2-propenyl-1,3,5-triazine-2,4-diamine;SE 5023;Duxil;
PSA 130.23000
LogP 6.22060

Almitrine-raubasine Specification

The Almitrine-raubasine, with the CAS registry number 76997-30-, is also known as Methyl 16,17-didehydro-19-methyloxayohimban-16-carboxylate 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine. This chemical's molecular formula is C₂₆H₂₉F₂N₇.C₂₁H₂₄N₂O₃ and molecular weight is 829.98. What's more, its systematic name is called Methyl (19α)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate - 6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-N,N'-diprop-2-en-1-yl-1,3,5-triazine-2,4-diamine (1:1). This chemical's classification codes are Central Nervous System Agents; Neuroprotective Agents and Protective Agents.

Physical properties about Almitrine-raubasine are: (1) ACD/LogP: 2.84; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.53; (4) ACD/LogD (pH 7.4): 2.75; (5) ACD/BCF (pH 5.5): 4.14; (6) ACD/BCF (pH 7.4): 68.49; (7) ACD/KOC (pH 5.5): 40.75; (8) ACD/KOC (pH 7.4): 673.46; (9) #H bond acceptors: 7; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 8; (12) Polar Surface Area: 51.63 Å²; (13) Flash Point: 320.4 °C; (14) Enthalpy of Vaporization: 90.11 kJ/mol; (15) Boiling Point: 606.2 °C at 760 mmHg; (16) Vapour Pressure: 1.21E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)C(c2ccc(F)cc2)N4CCN(c3nc(nc(n3)NC\C=C)NC\C=C)CC4.O=C(OC)\C4=C\O[C@H]([C@H]5CN3CCc1c(nc2ccccc12)[C@@H]3C[C@H]45)
(2) InChI: InChI=1/C26H29F2N7.C21H24N2O3/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t;12-,15-,16+,19-/m.0/s1
(3) InChIKey: LWKZCNVWFBSPKH-FVLLGJNOBY

Product Name

Almitrine-raubasine

Almitrine-raubasine Specification

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