CAS RN: 462125-00-4
(S)-1-tert-Butyl 2-methyl 4-(((trifluoromethyl)-sulfonyl)oxy)-1H-pyrrole-1,2(2H,5H)-dicarboxylate
- Product code: SSC-153761
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
462125-00-4 / 1-O-tert-butyl 2-O-methyl (2S)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1,2-dicarboxylate
Basic Information
CAS
462125-00-4
Multi CAS
Yes
Molecular Formula
C12F3H16NO7S
Molecular Weight
375.320000
Exact Mass
375.059958
InChI
InChI=1S/C12H16F3NO7S/c1-11(2,3)22-10(18)16-6-7(5-8(16)9(17)21-4)23-24(19,20)12(13,14)15/h5,8H,6H2,1-4H3/t8-/m0/s1
InChIKey
PFQJVYVNOKTLLI-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
72.89
TPSA
99.21
LogP / Solubility
WLOGP
1.53
MLOGP
1.37
XLogP3
1.9
Consensus LogP
1.6
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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