CAS RN: 2055839-99-9
tert-butyl 3-amino-3-carbamoylazetidine-1-carboxylate hydrochloride
- Product code: SSC-096778
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 |
2055839-99-9 / tert-butyl 3-amino-3-carbamoylazetidine-1-carboxylate;hydrochloride
Basic Information
CAS
2055839-99-9
Multi CAS
No
Molecular Formula
C9H18ClN3O3
Molecular Weight
251.710000
Exact Mass
251.103669
SMILES
CC(C)(C)OC(=O)N1CC(C1)(C(=O)N)N.Cl
InChI
InChI=1S/C9H17N3O3.ClH/c1-8(2,3)15-7(14)12-4-9(11,5-12)6(10)13;/h4-5,11H2,1-3H3,(H2,10,13);1H
InChIKey
SSXQKHPHJTUIOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.17
TPSA
98.65
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.13
XLogP3
-0.16
Consensus LogP
-0.15
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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