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CAS RN: 1092407-76-5
8-[(R)-2-azido-1-(tert-butyl-dimethyl-silanyloxy)-ethyl]-5-benzyloxy-4H-benzo[1,4]oxazin-3-one
- Product code: SSC-010434
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 |
1092407-76-5 / 8-[(1R)-2-azido-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
Basic Information
CAS
1092407-76-5
Multi CAS
Yes
Molecular Formula
C23H30N4O4Si
Molecular Weight
454.600000
Exact Mass
454.203632
SMILES
CC(C)(C)[Si](C)(C)O[C@@H](CN=[N+]=[N-])C1=C2C(=C(C=C1)OCC3=CC=CC=C3)NC(=O)CO2
InChI
InChI=1S/C23H30N4O4Si/c1-23(2,3)32(4,5)31-19(13-25-27-24)17-11-12-18(21-22(17)30-15-20(28)26-21)29-14-16-9-7-6-8-10-16/h6-12,19H,13-15H2,1-5H3,(H,26,28)/t19-/m0/s1
InChIKey
FMFPAGFRJCJVOY-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
126.38
TPSA
105.55
LogP / Solubility
WLOGP
5.97
MLOGP
5.28
XLogP3
5.97
Consensus LogP
5.74
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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