CAS RN: 376646-63-8
3-(3-BROMOPHENYL)PROPIONITRILE
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.20250608 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS376646-63-8
- Purity/Analytical Methods: >99.0%
376646-63-8 / 3-(3-bromophenyl)propanenitrile
Basic Information
CAS
376646-63-8
Multi CAS
Yes
Molecular Formula
BC9H8Rn
Molecular Weight
210.070000
Exact Mass
208.984010
InChI
InChI=1S/C9H8BrN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
InChIKey
DCQWMXLVAOMQAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
48.08
TPSA
23.79
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Leadlikeness
No
Synthetic Accessibility
1.5
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