![CAS 190003-81-7 (S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190003-81-7.gif)
CAS RN: 190003-81-7
(S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS190003-81-7
- Purity/Analytical Methods: >99.0%
190003-81-7 / [1-[2-bis(3,5-dimethylphenyl)phosphanyl-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphane
Basic Information
CAS
190003-81-7
Multi CAS
No
Molecular Formula
C52H56P2
Molecular Weight
742.900000
Exact Mass
742.385726
SMILES
CC1=CC(=CC(=C1)P(C2=C(C3=C(CCCC3)C=C2)C4=C(C=CC5=C4CCCC5)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C
InChI
InChI=1S/C52H56P2/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46/h17-32H,9-16H2,1-8H3
InChIKey
MSFLWCTZCJTICH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
36
Fraction Csp3
0.31
Rotatable bonds
7
Molar refractivity
240.47
TPSA
0.0000
LogP / Solubility
WLOGP
11.09
MLOGP
9.83
XLogP3
14.6
Consensus LogP
11.84
Log S (ESOL)
-11.47
Class (ESOL)
Insoluble
Log S (Ali)
-13.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.63
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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![CAS 190003-83-9 (S)-(-)-2,2′-BIS[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-5,5′,6,6′,7,7′,8,8′-OCTAHYDRO-1,1′-BINAPHTHYL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/190003-83-9.gif)
