CAS RN: 877149-06-9
4-Bromo-2-chloro-6-methylbenzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS877149-06-9
- Purity/Analytical Methods: >99.0%
877149-06-9 / 4-bromo-2-chloro-6-methylbenzonitrile
Basic Information
CAS
877149-06-9
Multi CAS
No
Molecular Formula
C8H5BRCLN
Molecular Weight
230.490000
Exact Mass
228.929390
InChI
InChI=1S/C8H5BrClN/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,1H3
InChIKey
YVQWFIMVHUBWJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
48.6
TPSA
23.79
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.8
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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