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 | Beijing | Inquiry |
94614-84-3 / 1-(2-bromoethyl)imidazole;hydrobromide
Basic Information
CAS
94614-84-3
Multi CAS
No
Molecular Formula
C5H8BR2N2
Molecular Weight
255.940000
Exact Mass
255.903370
InChI
InChI=1S/C5H7BrN2.BrH/c6-1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2;1H
InChIKey
MZNYYFODRQQSJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.34
TPSA
17.82
LogP / Solubility
WLOGP
1.86
MLOGP
1.64
XLogP3
1.86
Consensus LogP
1.79
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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