![CAS 1268512-47-5 tert-butyl N-[(1R,2S,4S)-rel-2-fluoro-4-hydroxycyclohexyl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268512-47-5.gif)
CAS RN: 1268512-47-5
tert-butyl N-[(1R,2S,4S)-rel-2-fluoro-4-hydroxycyclohexyl]carbamate
- Product code: SSC-034088
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 |
1268512-47-5 / tert-butyl N-[(1R,2S,4S)-2-fluoro-4-hydroxycyclohexyl]carbamate
Basic Information
CAS
1268512-47-5
Multi CAS
No
Molecular Formula
C11H20FNO3
Molecular Weight
233.280000
Exact Mass
233.142722
SMILES
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C[C@@H]1F)O
InChI
InChI=1S/C11H20FNO3/c1-11(2,3)16-10(15)13-9-5-4-7(14)6-8(9)12/h7-9,14H,4-6H2,1-3H3,(H,13,15)/t7-,8-,9+/m0/s1
InChIKey
SSJLYZCXMMQWCU-XHNCKOQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.91
TPSA
58.56
LogP / Solubility
WLOGP
1.76
MLOGP
1.56
XLogP3
1.6
Consensus LogP
1.64
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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