CAS RN: 944906-76-7
ETHYL 5-BROMO-1H-IMIDAZOLE-4-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-209526
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
944906-76-7 / ethyl 5-bromo-1H-imidazole-4-carboxylate
Basic Information
CAS
944906-76-7
Multi CAS
Yes
Molecular Formula
BC6H7O2Rn2
Molecular Weight
219.040000
Exact Mass
217.969090
InChI
InChI=1S/C6H7BrN2O2/c1-2-11-6(10)4-5(7)9-3-8-4/h3H,2H2,1H3,(H,8,9)
InChIKey
YFNDBQRGZTZNRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.24
TPSA
54.98
LogP / Solubility
WLOGP
1.35
MLOGP
1.19
XLogP3
1.6
Consensus LogP
1.38
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.1
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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