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: 10g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
766-46-1 / 1-bromo-2-ethynylbenzene
Basic Information
CAS
766-46-1
Multi CAS
No
Molecular Formula
C8H5BR
Molecular Weight
181.030000
Exact Mass
179.957460
InChI
InChI=1S/C8H5Br/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKey
RVDOYUFNRDGYGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
Molar refractivity
42.08
TPSA
0.0000
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.9
Consensus LogP
2.49
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
