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 |
429672-02-6 / tert-butyl 3-azidoazetidine-1-carboxylate
Basic Information
CAS
429672-02-6
Multi CAS
No
Molecular Formula
C8H14N4O2
Molecular Weight
198.220000
Exact Mass
198.111676
InChI
InChI=1S/C8H14N4O2/c1-8(2,3)14-7(13)12-4-6(5-12)10-11-9/h6H,4-5H2,1-3H3
InChIKey
ZHQJKBCCOFSQEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.74
TPSA
78.3
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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