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 | Shanghai | Inquiry |
914349-40-9 / tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
Basic Information
CAS
914349-40-9
Multi CAS
No
Molecular Formula
BC20H20O3Rn
Molecular Weight
402.300000
Exact Mass
401.062660
InChI
InChI=1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-16(21)15-10-7-11-17(18(15)22)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
InChIKey
LPLKQYAKUPQJCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
102.04
TPSA
40.46
LogP / Solubility
WLOGP
5.77
MLOGP
5.1
XLogP3
5.4
Consensus LogP
5.42
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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