CAS RN: 101860-81-5
2-(2-Bromoethyl)benzonitrile
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.20260126 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINB900459
101860-81-5 / 2-(2-bromoethyl)benzonitrile
2-(2-bromoethyl)benzonitrile | MFCD24462563 | o-bromoethylbenzonitrile
Basic Information
CAS
101860-81-5
Multi CAS
No
Molecular Formula
C9H8BrN
Molecular Weight
210.070000
Exact Mass
208.984010
SMILES
C1=CC=C(C(=C1)CCBr)C#N
InChI
InChI=1S/C9H8BrN/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-6H2
InChIKey
IYZRKPDDKSEWCW-UHFFFAOYSA-N
Synonyms
2-(2-bromoethyl)benzonitrile
MFCD24462563
o-bromoethylbenzonitrile
alpha-bromomethyl-tolunitril
SCHEMBL5728797
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
48.66
TPSA
23.79
LogP / Solubility
WLOGP
2.5
MLOGP
2.2
XLogP3
2.9
Consensus LogP
2.53
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.23
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
1.5
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