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CAS 23340-69-4 5-CYANO-DIMETHYLISOPHTHALATE molecular structure lightbox
CAS RN: 23340-69-4

5-CYANO-DIMETHYLISOPHTHALATE

  • Product code: SSC-113062
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: >97%
  • 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 23340-69-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 2 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

23340-69-4 / dimethyl 5-cyanobenzene-1,3-dicarboxylate

Standard CAS: 23340-69-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23340-69-4
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
SMILES
COC(=O)C1=CC(=CC(=C1)C#N)C(=O)OC
InChI
InChI=1S/C11H9NO4/c1-15-10(13)8-3-7(6-12)4-9(5-8)11(14)16-2/h3-5H,1-2H3
InChIKey
VCBJSDVXWATFEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
53.84
TPSA
76.39

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
1.3
Consensus LogP
1.14
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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