CAS RN: 79481-75-7
4-Acetyl-3-nitrobenzoic acid
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.20250430 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS79481-75-7
- Purity/Analytical Methods: >99.0%
79481-75-7 / 4-acetyl-3-nitrobenzoic acid
Basic Information
CAS
79481-75-7
Multi CAS
Yes
Molecular Formula
C9H7NO5
Molecular Weight
209.160000
Exact Mass
209.032422
InChI
InChI=1S/C9H7NO5/c1-5(11)7-3-2-6(9(12)13)4-8(7)10(14)15/h2-4H,1H3,(H,12,13)
InChIKey
XHCPXLLKEYHTPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.06
TPSA
97.51
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.93
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
1.5
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