CAS RN: 53731-99-0
5-CHLORO-2-METHYLBENZAMIDE
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.20250619 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS53731-99-0
- Purity/Analytical Methods: >99.0%
53731-99-0 / 2-bromo-2-(4-chlorophenyl)acetonitrile
Basic Information
CAS
53731-99-0
Multi CAS
Yes
Molecular Formula
C8H5BRCLN
Molecular Weight
230.490000
Exact Mass
228.929390
InChI
InChI=1S/C8H5BrClN/c9-8(5-11)6-1-3-7(10)4-2-6/h1-4,8H
InChIKey
AKYZXEVLLDNHDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.73
TPSA
23.79
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.1
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-1.78
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
2
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![CAS 53734-74-0 4-[(R)-4,8-Dihydro-5-methoxy-8,8-dimethyl-2H,3H-benzo[1,2-b:5,4-b’]dipyran-3-yl]-1,3-benzenediol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53734-74-0.gif)
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