CAS RN: 1597288-94-2
Benzonitrile, 4-bromo-2-(2-methylpropoxy)-
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.20260211 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1597288-94-2
- Purity/Analytical Methods: >99.0%
1597288-94-2 / 4-bromo-2-(2-methylpropoxy)benzonitrile
Basic Information
CAS
1597288-94-2
Multi CAS
No
Molecular Formula
C11H12BrNO
Molecular Weight
254.120000
Exact Mass
253.010230
SMILES
CC(C)COC1=C(C=CC(=C1)Br)C#N
InChI
InChI=1S/C11H12BrNO/c1-8(2)7-14-11-5-10(12)4-3-9(11)6-13/h3-5,8H,7H2,1-2H3
InChIKey
ITRUBIJUYWTFFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
59.19
TPSA
33.02
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
3.6
Consensus LogP
3.31
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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