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 |
1017575-47-1 / tert-butyl N-[(4S)-azepan-4-yl]carbamate
Tert-butyl N-(azepan-4-yl)carbamate | RefChem:896344 | 814-389-7
Basic Information
CAS
1017575-47-1
Multi CAS
Yes
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCNCC1
InChI
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9/h9,12H,4-8H2,1-3H3,(H,13,14)/t9-/m0/s1
InChIKey
MIYUNZAWHSSBPU-VIFPVBQESA-N
Synonyms
Tert-butyl N-(azepan-4-yl)carbamate
RefChem:896344
814-389-7
tert-butyl azepan-4-ylcarbamate
Boc-4-aminohexahydro-4H-azepine
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.88
TPSA
50.36
LogP / Solubility
WLOGP
1.65
MLOGP
1.46
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.85
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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