CAS RN: 92976-81-3
4-Dimethylaminopyridinium Bromide Perbromide
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTD1787
- Purity/Analytical Methods: >97.0%(T)
92976-81-3 / N,N-dimethylpyridin-4-amine;molecular bromine;hydrobromide
Basic Information
CAS
92976-81-3
Multi CAS
Yes
Molecular Formula
C7H11BR3N2
Molecular Weight
362.890000
Exact Mass
361.845190
InChI
InChI=1S/C7H10N2.Br2.BrH/c1-9(2)7-3-5-8-6-4-7;1-2;/h3-6H,1-2H3;;1H
InChIKey
YYMYHCVIDRMBTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.74
TPSA
16.13
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
3.42
Consensus LogP
3.29
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51
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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