CAS RN: 116802-97-2
2,6-Dichloroterephthalic acid
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS116802-97-2
- Purity/Analytical Methods: >99.0%
116802-97-2 / 2,6-dichloroterephthalic acid
Dichlorobenzenedicarboxylic acid | Benzenedicarboxylic acid, dichloro- | RefChem:324563
Basic Information
CAS
116802-97-2
Multi CAS
No
Molecular Formula
C8H4Cl2O4
Molecular Weight
235.020000
Exact Mass
233.948664
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Cl)C(=O)O
InChI
InChI=1S/C8H4Cl2O4/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
LJUJMEBEACINIP-UHFFFAOYSA-N
Synonyms
Dichlorobenzenedicarboxylic acid
Benzenedicarboxylic acid, dichloro-
RefChem:324563
DTXCID00117167
DTXSID60194676
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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