CAS RN: 1209780-39-1
Tert-Butyl 3-Fluoro-4-Hydroxyazepane-1-Carboxylate
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: SSC-022310
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 | Hong Kong | Inquiry |
1209780-39-1 / tert-butyl 3-fluoro-4-hydroxyazepane-1-carboxylate
tert-butyl 3-fluoro-4-hydroxyazepane-1-carboxylate | MFCD27997419 | tert-butyl 3-fluoro-4-hydroxy-azepane-1-carboxylate
Basic Information
CAS
1209780-39-1
Multi CAS
No
Molecular Formula
C11H20FNO3
Molecular Weight
233.280000
Exact Mass
233.142722
SMILES
CC(C)(C)OC(=O)N1CCCC(C(C1)F)O
InChI
InChI=1S/C11H20FNO3/c1-11(2,3)16-10(15)13-6-4-5-9(14)8(12)7-13/h8-9,14H,4-7H2,1-3H3
InChIKey
MDMNNQSCESTAJX-UHFFFAOYSA-N
Synonyms
tert-butyl 3-fluoro-4-hydroxyazepane-1-carboxylate
MFCD27997419
tert-butyl 3-fluoro-4-hydroxy-azepane-1-carboxylate
SCHEMBL1966305
1-Boc-3-fluoro-4-hydroxyazepane
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.94
TPSA
49.77
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
1.4
Consensus LogP
1.54
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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