![CAS 685138-48-1 Dichloro[(±)BINAP]digold(I) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/685138-48-1.gif)
CAS RN: 685138-48-1
Dichloro[(±)BINAP]digold(I)
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS685138-48-1
- Purity/Analytical Methods: >99.0%
685138-48-1 / [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;gold;dihydrochloride
Basic Information
CAS
685138-48-1
Multi CAS
Yes
Molecular Formula
C44H34AU2CL2P2
Molecular Weight
1089.500000
Exact Mass
1088.084420
InChI
InChI=1S/C44H32P2.2Au.2ClH/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;;;;/h1-32H;;;2*1H
InChIKey
MRLPZVQPQAMQDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
44
Rotatable bonds
7
H-bond donors
2
Molar refractivity
218.8
TPSA
0.0000
LogP / Solubility
WLOGP
10.01
MLOGP
8.92
XLogP3
10.01
Consensus LogP
9.65
Log S (ESOL)
-13.09
Class (ESOL)
Insoluble
Log S (Ali)
-15.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.89
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)
-2.26
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
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