CAS RN: 1314776-50-5
1-(4-BroMo-3-chlorophenyl)cyclopropane-1-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250607 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1314776-50-5
- Purity/Analytical Methods: >99.0%
1314776-50-5 / 1-(4-bromo-3-chlorophenyl)cyclopropane-1-carbonitrile
Basic Information
CAS
1314776-50-5
Multi CAS
No
Molecular Formula
C10H7BrClN
Molecular Weight
256.520000
Exact Mass
254.945040
SMILES
C1CC1(C#N)C2=CC(=C(C=C2)Br)Cl
InChI
InChI=1S/C10H7BrClN/c11-8-2-1-7(5-9(8)12)10(6-13)3-4-10/h1-2,5H,3-4H2
InChIKey
BGXVQYBQBYXGKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.68
TPSA
23.79
LogP / Solubility
WLOGP
3.66
MLOGP
3.23
XLogP3
3.2
Consensus LogP
3.36
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
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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