CAS RN: 90775-12-5
2-bromo-2-(3-methylphenyl)acetonitrile
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250402 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927259
90775-12-5 / 2-bromo-2-(3-methylphenyl)acetonitrile
Basic Information
CAS
90775-12-5
Multi CAS
No
Molecular Formula
BC9H8Rn
Molecular Weight
210.070000
Exact Mass
208.984010
InChI
InChI=1S/C9H8BrN/c1-7-3-2-4-8(5-7)9(10)6-11/h2-5,9H,1H3
InChIKey
JXIYDOUEZJRNPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.46
TPSA
23.79
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-1.9
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
2
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