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CAS 136705-75-4 (+)-1,2-Bis((2S,5S)-2,5-dimethylphospholano)benzene(1,5-cyclooctadiene)rhodium(I)trifluoromethanesulfonate molecular structure lightbox
CAS RN: 136705-75-4

(+)-1,2-Bis((2S,5S)-2,5-dimethylphospholano)benzene(1,5-cyclooctadiene)rhodium(I)trifluoromethanesulfonate

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250918 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260621 100mg In stock Shanghai Inquiry
Batchno.20251110 1g In stock Shanghai Inquiry
Batchno.20260413 250mg In stock Shanghai, Chengdu Inquiry
  • Product code: LINB920146
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136705-75-4 / (1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;rhodium;trifluoromethanesulfonate

Standard CAS: 136705-75-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
136705-75-4
Multi CAS
No
Molecular Formula
C27H40F3O3P2RhS-
Molecular Weight
666.500000
Exact Mass
666.118040
SMILES
C[C@@H]1P([C@H](CC1)C)C2=CC=CC=C2P3[C@H](CC[C@@H]3C)C.C1/C=C\CC/C=C\C1.C(S(=O)(=O)[O-])(F)(F)F.[Rh]
InChI
InChI=1S/C18H28P2.C8H12.CHF3O3S.Rh/c1-13-9-10-14(2)19(13)17-7-5-6-8-18(17)20-15(3)11-12-16(20)4;1-2-4-6-8-7-5-3-1;2-1(3,4)8(5,6)7;/h5-8,13-16H,9-12H2,1-4H3;1-2,7-8H,3-6H2;(H,5,6,7);/p-1/b;2-1-,8-7-;;/t13-,14-,15-,16-;;;/m0.../s1
InChIKey
HFNBCEIZBZROGX-KZOFNLLLSA-M

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
148.37
TPSA
57.2

LogP / Solubility

WLOGP
7.76
MLOGP
6.89
XLogP3
7.76
Consensus LogP
7.47
Log S (ESOL)
-8.85
Class (ESOL)
Insoluble
Log S (Ali)
-10.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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