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CAS 25641-98-9 3,5-dichloro-1,2-benzenedicarboxylic acid molecular structure lightbox
CAS RN: 25641-98-9

3,5-dichloro-1,2-benzenedicarboxylic acid

  • Product code: SSC-121816
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 25641-98-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

25641-98-9 / 3,5-dichlorophthalic acid

Standard CAS: 25641-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25641-98-9
Multi CAS
No
Molecular Formula
C8H4Cl2O4
Molecular Weight
235.020000
Exact Mass
233.948664
SMILES
C1=C(C=C(C(=C1C(=O)O)C(=O)O)Cl)Cl
InChI
InChI=1S/C8H4Cl2O4/c9-3-1-4(7(11)12)6(8(13)14)5(10)2-3/h1-2H,(H,11,12)(H,13,14)
InChIKey
WBICPKUOCCNWQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.38
TPSA
74.6

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-2.46

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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