CAS RN: 50685-26-2
4-(CYANOMETHYL)BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250604 | 1g / 5g / 10g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: SSC-157299
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
50685-26-2 / 4-(cyanomethyl)benzoic acid
Basic Information
CAS
50685-26-2
Multi CAS
Yes
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
InChI
InChI=1S/C9H7NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5H2,(H,11,12)
InChIKey
RSGBXCFAYHOKQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.72
TPSA
61.09
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
1.5
Consensus LogP
1.41
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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