CAS RN: 2007915-81-1
5-(Bromomethyl)-1-methyl-1H-imidazole hydrobromide
- Product code: SSC-094673
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, 5g
- 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.
2007915-81-1 / 5-(bromomethyl)-1-methylimidazole;hydrobromide
Basic Information
CAS
2007915-81-1
Multi CAS
No
Molecular Formula
C5H8Br2N2
Molecular Weight
255.940000
Exact Mass
255.903370
SMILES
CN1C=NC=C1CBr.Br
InChI
InChI=1S/C5H7BrN2.BrH/c1-8-4-7-3-5(8)2-6;/h3-4H,2H2,1H3;1H
InChIKey
IUHNUZXGKLOGHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.16
TPSA
17.82
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.89
Consensus LogP
1.82
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.01
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)
-2.94
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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