CAS RN: 2516-95-2
5-Chloro-2-nitrobenzoic Acid
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: SSC-120804
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: 100g, 500g
- 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.
2516-95-2 / 5-chloro-2-nitrobenzoic acid
Basic Information
CAS
2516-95-2
Multi CAS
No
Molecular Formula
C7H4ClNO4
Molecular Weight
201.560000
Exact Mass
200.982885
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey
ZKUYSJHXBFFGPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.07
TPSA
80.44
LogP / Solubility
WLOGP
1.95
MLOGP
1.71
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.57
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
