CAS RN: 1026796-78-0
3-Ethenylazetidine-1-carboxylic acid tert-butyl ester
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: SSC-003977
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 |
1026796-78-0 / tert-butyl 3-ethenylazetidine-1-carboxylate
tert-butyl 3-ethenylazetidine-1-carboxylate | DTXSID30610333 | RefChem:893314
Basic Information
CAS
1026796-78-0
Multi CAS
No
Molecular Formula
C10H17NO2
Molecular Weight
183.250000
Exact Mass
183.125929
SMILES
CC(C)(C)OC(=O)N1CC(C1)C=C
InChI
InChI=1S/C10H17NO2/c1-5-8-6-11(7-8)9(12)13-10(2,3)4/h5,8H,1,6-7H2,2-4H3
InChIKey
YASOUSGMWNLROI-UHFFFAOYSA-N
Synonyms
tert-butyl 3-ethenylazetidine-1-carboxylate
DTXSID30610333
RefChem:893314
DTXCID80561088
879-277-2
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.49
TPSA
29.54
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.88
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.39
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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