CAS RN: 1237130-18-5
2-Bromo-4-cyclopropylbenzonitrile
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: LINB900659
1237130-18-5 / 2-bromo-4-cyclopropylbenzonitrile
Basic Information
CAS
1237130-18-5
Multi CAS
No
Molecular Formula
C10H8BrN
Molecular Weight
222.080000
Exact Mass
220.984010
SMILES
C1CC1C2=CC(=C(C=C2)C#N)Br
InChI
InChI=1S/C10H8BrN/c11-10-5-8(7-1-2-7)3-4-9(10)6-12/h3-5,7H,1-2H2
InChIKey
VQNMIDBWDLAFFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.83
TPSA
23.79
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
