![CAS 458531-57-2 Carbamic acid, [(1S)-1-methyl-2-oxo-3-butenyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/458531-57-2.gif)
CAS RN: 458531-57-2
Carbamic acid, [(1S)-1-methyl-2-oxo-3-butenyl]-, 1,1-dimethylethyl ester (9CI)
- Product code: SSC-153459
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 |
458531-57-2 / tert-butyl N-[(2S)-3-oxopent-4-en-2-yl]carbamate
Basic Information
CAS
458531-57-2
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
InChI
InChI=1S/C10H17NO3/c1-6-8(12)7(2)11-9(13)14-10(3,4)5/h6-7H,1H2,2-5H3,(H,11,13)/t7-/m0/s1
InChIKey
TUQPRWAHCDKMKC-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.04
TPSA
55.4
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1.7
Consensus LogP
1.6
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.76
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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![CAS 458532-88-2 3-FLUORO-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/458532-88-2.gif)
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