CAS RN: 1261452-57-6
RuPhos AuCl
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1261452-57-6
- Purity/Analytical Methods: >99.0%
1261452-57-6 / chlorogold;dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane
Basic Information
CAS
1261452-57-6
Multi CAS
No
Molecular Formula
C30H43AuClO2P
Molecular Weight
699.100000
Exact Mass
698.235490
SMILES
CC(C)OC1=C(C(=CC=C1)OC(C)C)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.Cl[Au]
InChI
InChI=1S/C30H43O2P.Au.ClH/c1-22(2)31-27-19-13-20-28(32-23(3)4)30(27)26-18-11-12-21-29(26)33(24-14-7-5-8-15-24)25-16-9-6-10-17-25;;/h11-13,18-25H,5-10,14-17H2,1-4H3;;1H/q;+1;/p-1
InChIKey
GQEFRDJULHOFBW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
149.56
TPSA
18.46
LogP / Solubility
WLOGP
9.39
MLOGP
8.32
XLogP3
9.39
Consensus LogP
9.03
Log S (ESOL)
-9.81
Class (ESOL)
Insoluble
Log S (Ali)
-12.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.96
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)
-0.32
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
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
