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CAS 28169-46-2 3,5-Dinitro-2-methylbenzoic acid molecular structure lightbox
CAS RN: 28169-46-2

3,5-Dinitro-2-methylbenzoic acid

Product Availability

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5 package records4 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250309 100g In stock Inquiry
Batchno.20250306 25g In stock Inquiry
Batchno.20260102 500g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250514 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250929 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-128917
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25g, 100g, 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 28169-46-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 5 In Stock Beijing Inquiry
100g ≥98% 4 In Stock Shenzhen Inquiry
500g ≥98% 1 In Stock Shanghai Inquiry

28169-46-2 / 2-methyl-3,5-dinitrobenzoic acid

Standard CAS: 28169-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28169-46-2
Multi CAS
No
Molecular Formula
C8H6N2O6
Molecular Weight
226.140000
Exact Mass
226.022586
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey
CDVNZMKTJIBBBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.45
TPSA
123.58

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-3.03

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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