CAS RN: 556835-05-3
tert-butyl (S)-2-cyanoazetidine-1-carboxylate
- Product code: SSC-163602
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 | Hong Kong | Inquiry |
556835-05-3 / tert-butyl (2S)-2-cyanoazetidine-1-carboxylate
Basic Information
CAS
556835-05-3
Multi CAS
Yes
Molecular Formula
C9H14N2O2
Molecular Weight
182.220000
Exact Mass
182.105528
InChI
InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)11-5-4-7(11)6-10/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKey
WUFVFANOTQZHBP-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.96
TPSA
53.33
LogP / Solubility
WLOGP
1.52
MLOGP
1.33
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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