CAS RN: 30273-42-8
4-Bromo-2-chloro-6-methylaniline
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS30273-42-8
- Purity/Analytical Methods: >99.0%
30273-42-8 / 4-bromo-2-chloro-6-methylaniline
Basic Information
CAS
30273-42-8
Multi CAS
No
Molecular Formula
C7H7BRCLN
Molecular Weight
220.490000
Exact Mass
218.945040
InChI
InChI=1S/C7H7BrClN/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3
InChIKey
DIXGIKZIIZRFKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.3
TPSA
26.02
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-1.94
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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