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138517-61-0

Basic Information
CAS No.: 138517-61-0
Name: (1R,2R)-(+)-1,2-DIAMINOCYCLOHEXANE-N,N'-BIS(2'-DIPHENYLPHOSPHINOBENZOYL)
Article Data: 6
Molecular Structure:
Molecular Structure of 138517-61-0 ((1R,2R)-(+)-1,2-DIAMINOCYCLOHEXANE-N,N'-BIS(2'-DIPHENYLPHOSPHINOBENZOYL))
Formula: C44H40N2O2P2
Molecular Weight: 690.761
Synonyms: (R,R)-DACH-phenyl Trost Ligand;
Melting Point: 134-136 °C
Boiling Point: 817.038 °C at 760 mmHg
Flash Point: 447.928 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 85.38000
LogP: 7.45580
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  • (1R,2R)-(+)-1,2-DIAMINOCYCLOHEXANE-N,N'-BIS(2'-DIPHENYLPHOSPHINOBENZOYL)

  • Casno:

    138517-61-0

    (1R,2R)-(+)-1,2-DIAMINOCYCLOHEXANE-N,N'-BIS(2'-DIPHENYLPHOSPHINOBENZOYL)

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    better purity and qualityAppearance:white crystalline powder Package:25KG/drum Application:pharm?and?intermediates Transportation:By courier/sir/sea

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Specification

The (1R,2R)-(+)-N,N'-Bis(2-diphenylphosphinobenzoyl)-1,2-diaminocyclohexane is an organic compound with the formula C44H40N2O2P2. The systematic name of this chemical is N,N'-(1R,2R)-cyclohexane-1,2-diylbis[2-(diphenylphosphanyl)benzamide]. With the CAS registry number 138517-61-0, it is also named as 2-Diphenylphosphanyl-N-[(1R,2R)-2- [(2-diphenylphosphanylbenzoyl) amino]cyclohexyl]benzamide.

Physical properties about (1R,2R)-(+)-N,N'-Bis(2-diphenylphosphinobenzoyl)-1,2-diaminocyclohexane are: (1)ACD/LogP: 9.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.87; (4)ACD/LogD (pH 7.4): 9.87; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5584110; (8)ACD/KOC (pH 7.4): 5584104; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 67.8 Å2; (13)Flash Point: 447.9 °C; (14)Enthalpy of Vaporization: 118.76 kJ/mol; (15)Boiling Point: 817 °C at 760 mmHg; (16)Vapour Pressure: 8.75E-27 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@@H]4CCCC[C@H]4NC(=O)c3ccccc3P(c1ccccc1)c2ccccc2)c7ccccc7P(c5ccccc5)c6ccccc6
(2)InChI: InChI=1/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1
(3)InChIKey: AXMSEDAJMGFTLR-XRSDMRJBBJ
(4)Std. InChI: InChI=1S/C44H40N2O2P2/c47-43(37-27-13-17-31-41(37)49(33-19-5-1-6-20-33)34-21-7-2-8-22-34)45-39-29-15-16-30-40(39)46-44(48)38-28-14-18-32-42(38)50(35-23-9-3-10-24-35)36-25-11-4-12-26-36/h1-14,17-28,31-32,39-40H,15-16,29-30H2,(H,45,47)(H,46,48)/t39-,40-/m1/s1
(5)Std. InChIKey: AXMSEDAJMGFTLR-XRSDMRJBSA-N