CAS RN: 1216572-03-0
“2-Amino-5-chloro-α-(cyclopropyl-d4-ethynyl)-4-isopropylsilyloxy-α-(trifluoromethyl)benzenemethanol”
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 1mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1216572-03-0
- Purity/Analytical Methods: >99.0%
1216572-03-0 / 2-[2-amino-5-chloro-4-tri(propan-2-yl)silyloxyphenyl]-1,1,1-trifluoro-4-(2,2,3,3-tetradeuteriocyclopropyl)but-3-yn-2-ol
Basic Information
CAS
1216572-03-0
Multi CAS
No
Molecular Formula
C22H31ClF3NO2Si
Molecular Weight
466.000000
Exact Mass
465.201575
SMILES
[2H]C1(C(C1([2H])[2H])C#CC(C2=CC(=C(C=C2N)O[Si](C(C)C)(C(C)C)C(C)C)Cl)(C(F)(F)F)O)[2H]
InChI
InChI=1S/C22H31ClF3NO2Si/c1-13(2)30(14(3)4,15(5)6)29-20-12-19(27)17(11-18(20)23)21(28,22(24,25)26)10-9-16-7-8-16/h11-16,28H,7-8,27H2,1-6H3/i7D2,8D2
InChIKey
ANQURARMFOGDLJ-OSEHSPPNSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
117.99
TPSA
55.48
LogP / Solubility
WLOGP
6.64
MLOGP
5.87
XLogP3
6.64
Consensus LogP
6.38
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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