![CAS 133039-96-0 Carbamic acid, [(1S)-2-fluoro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133039-96-0.gif)
CAS RN: 133039-96-0
Carbamic acid, [(1S)-2-fluoro-1-methyl-2-oxoethyl]-, 1,1-dimethylethyl ester
- Product code: SSC-039695
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 | Shanghai | Inquiry |
133039-96-0 / tert-butyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate
Basic Information
CAS
133039-96-0
Multi CAS
No
Molecular Formula
C8H14FNO3
Molecular Weight
191.200000
Exact Mass
191.095771
SMILES
C[C@@H](C(=O)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C8H14FNO3/c1-5(6(9)11)10-7(12)13-8(2,3)4/h5H,1-4H3,(H,10,12)/t5-/m0/s1
InChIKey
SQNGSMRRZKRBOG-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.95
TPSA
55.4
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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