CAS RN: 51720-29-7
1H-IMidazole, 4-(broMoMethyl)-, MonohydrobroMide
- Product code: SSC-158670
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: 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- 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.
51720-29-7 / 5-(bromomethyl)-1H-imidazole;hydrobromide
Basic Information
CAS
51720-29-7
Multi CAS
No
Molecular Formula
C4H6BR2N2
Molecular Weight
241.910000
Exact Mass
241.887720
InChI
InChI=1S/C4H5BrN2.BrH/c5-1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7);1H
InChIKey
IXFUZHWZZJPJAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.54
TPSA
28.68
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
1.88
Consensus LogP
1.81
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.86
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
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