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 |
2096341-66-9 / (3-bromo-5-hydroxyphenyl)boronic acid
Basic Information
CAS
2096341-66-9
Multi CAS
No
Molecular Formula
C6H6BBrO3
Molecular Weight
216.830000
Exact Mass
215.959340
SMILES
B(C1=CC(=CC(=C1)Br)O)(O)O
InChI
InChI=1S/C6H6BBrO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9-11H
InChIKey
VBZFFUITZWZGEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.63
TPSA
60.69
LogP / Solubility
WLOGP
-0.17
MLOGP
-0.14
XLogP3
-0.17
Consensus LogP
-0.16
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
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)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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