![CAS 839722-07-5 Chloro[1,3-bis(t-butyl)-2H-imidazol-2-ylidene]gold(I) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/839722-07-5.gif)
CAS RN: 839722-07-5
Chloro[1,3-bis(t-butyl)-2H-imidazol-2-ylidene]gold(I)
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS839722-07-5
- Purity/Analytical Methods: >99.0%
839722-07-5 / chloro-(1,3-ditert-butylimidazol-2-ylidene)gold
Basic Information
CAS
839722-07-5
Multi CAS
No
Molecular Formula
C11H20AUCLN2
Molecular Weight
412.710000
Exact Mass
412.098071
InChI
InChI=1S/C11H20N2.Au.ClH/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;;/h7-8H,1-6H3;;1H/q;+1;/p-1
InChIKey
OZAGJDJSGBJLSH-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
61.51
TPSA
9.86
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
3.57
Consensus LogP
3.44
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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