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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
905710-14-7 / tert-butyl 5-bromo-3-(hydroxymethyl)indole-1-carboxylate
Basic Information
CAS
905710-14-7
Multi CAS
No
Molecular Formula
BC14H16O3Rn
Molecular Weight
326.190000
Exact Mass
325.031360
InChI
InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-9(8-17)11-6-10(15)4-5-12(11)16/h4-7,17H,8H2,1-3H3
InChIKey
LPXSZZFLLCBIJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.19
TPSA
51.46
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
3.1
Consensus LogP
3.34
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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