CAS RN: 1369954-02-8
4-Bromo-3-isopropylbenzonitrile
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.20250412 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-046482
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1369954-02-8 / 4-bromo-3-propan-2-ylbenzonitrile
Basic Information
CAS
1369954-02-8
Multi CAS
No
Molecular Formula
C10H10BrN
Molecular Weight
224.100000
Exact Mass
222.999660
SMILES
CC(C)C1=C(C=CC(=C1)C#N)Br
InChI
InChI=1S/C10H10BrN/c1-7(2)9-5-8(6-12)3-4-10(9)11/h3-5,7H,1-2H3
InChIKey
CZIVFRGJCBTZIX-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
52.95
TPSA
23.79
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
3.5
Consensus LogP
3.32
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
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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