![CAS 454170-50-4 tert-butyl N-[3,3,3-trifluoro-1-(hydroxymethyl)propyl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/454170-50-4.gif)
CAS RN: 454170-50-4
tert-butyl N-[3,3,3-trifluoro-1-(hydroxymethyl)propyl]carbamate
- Product code: SSC-153153
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 | Shenzhen | Inquiry |
454170-50-4 / tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]carbamate
Basic Information
CAS
454170-50-4
Multi CAS
Yes
Molecular Formula
C9F3H16NO3
Molecular Weight
243.220000
Exact Mass
243.108228
InChI
InChI=1S/C9H16F3NO3/c1-8(2,3)16-7(15)13-6(5-14)4-9(10,11)12/h6,14H,4-5H2,1-3H3,(H,13,15)
InChIKey
YQODVUUZNPHLQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.92
TPSA
58.56
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 454248-53-4 Tert-Butyl (R)-4-Methyl-2,2-Dioxo-[1,2,3]Oxathiazolidine-3-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/454248-53-4.gif)
