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 | Beijing | Inquiry |
878630-96-7 / tert-butyl 4-(phenylmethoxycarbonylamino)azepane-1-carboxylate
Basic Information
CAS
878630-96-7
Multi CAS
Yes
Molecular Formula
C19H28N2O4
Molecular Weight
348.400000
Exact Mass
348.204907
InChI
InChI=1S/C19H28N2O4/c1-19(2,3)25-18(23)21-12-7-10-16(11-13-21)20-17(22)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,20,22)
InChIKey
OZDJHIOXQZWYAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
95.21
TPSA
67.87
LogP / Solubility
WLOGP
3.7
MLOGP
3.28
XLogP3
3.2
Consensus LogP
3.39
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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