CAS RN: 1261297-63-5
tert-Butyl 6-fluoro-1,4-diazepane-1-carboxylate
- Product code: SSC-032450
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1261297-63-5 / tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate
Basic Information
CAS
1261297-63-5
Multi CAS
No
Molecular Formula
C10H19FN2O2
Molecular Weight
218.270000
Exact Mass
218.143056
SMILES
CC(C)(C)OC(=O)N1CCNCC(C1)F
InChI
InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-5-4-12-6-8(11)7-13/h8,12H,4-7H2,1-3H3
InChIKey
BAKGBADRUJJHIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.57
TPSA
41.57
LogP / Solubility
WLOGP
1.16
MLOGP
1.03
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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