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CAS 13290-96-5 Dimethyl 5-Nitroisophthalate molecular structure lightbox
CAS RN: 13290-96-5

Dimethyl 5-Nitroisophthalate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250420 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-039612
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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: 2
  • 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 13290-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 5 In Stock Hong Kong Inquiry
100g ≥98% 2 In Stock Shenzhen Inquiry
500g ≥98% 0 Out of Stock Shanghai Inquiry

13290-96-5 / dimethyl 5-nitrobenzene-1,3-dicarboxylate

Standard CAS: 13290-96-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13290-96-5
Multi CAS
No
Molecular Formula
C10H9NO6
Molecular Weight
239.180000
Exact Mass
239.042987
SMILES
COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
InChIKey
GGTSJKFPGKFLCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
55.78
TPSA
95.74

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
1.9
Consensus LogP
1.37
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.35

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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