CAS RN: 64629-99-8
Benzoic acid, 4-cyano-2-nitro-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250822 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-174349
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
64629-99-8 / 4-cyano-2-nitrobenzoic acid
Basic Information
CAS
64629-99-8
Multi CAS
Yes
Molecular Formula
C8H4N2O4
Molecular Weight
192.130000
Exact Mass
192.017107
InChI
InChI=1S/C8H4N2O4/c9-4-5-1-2-6(8(11)12)7(3-5)10(13)14/h1-3H,(H,11,12)
InChIKey
MCPBXHDZDUBSBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.77
TPSA
104.23
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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