CAS RN: 1248448-76-1
(2-Bromo-phenyl)-chloro-acetonitrile
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.20250804 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1248448-76-1
- Purity/Analytical Methods: >99.0%
1248448-76-1 / 2-(2-bromophenyl)-2-chloroacetonitrile
Basic Information
CAS
1248448-76-1
Multi CAS
No
Molecular Formula
C8H5BrClN
Molecular Weight
230.490000
Exact Mass
228.929390
SMILES
C1=CC=C(C(=C1)C(C#N)Cl)Br
InChI
InChI=1S/C8H5BrClN/c9-7-4-2-1-3-6(7)8(10)5-11/h1-4,8H
InChIKey
KGFHBZCOOBDMEE-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
48.35
TPSA
23.79
LogP / Solubility
WLOGP
3.25
MLOGP
2.87
XLogP3
3
Consensus LogP
3.04
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.82
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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