CAS RN: 32433-61-7
2-Bromo-N-(2,6-dimethylphenyl)acetamide
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS32433-61-7
- Purity/Analytical Methods: >99.0%
32433-61-7 / 2-bromo-N-(2,6-dimethylphenyl)acetamide
Basic Information
CAS
32433-61-7
Multi CAS
No
Molecular Formula
BC10H12ORn
Molecular Weight
242.110000
Exact Mass
241.010230
InChI
InChI=1S/C10H12BrNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey
FMQPTEFSATTZFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.34
TPSA
29.1
LogP / Solubility
WLOGP
2.64
MLOGP
2.33
XLogP3
2.1
Consensus LogP
2.36
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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