![CAS 206647-35-0 [1,1′-Biphenyl]-2,2′,4,4′-tetracarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/206647-35-0.gif)
CAS RN: 206647-35-0
[1,1′-Biphenyl]-2,2′,4,4′-tetracarboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS206647-35-0
- Purity/Analytical Methods: >99.0%
206647-35-0 / 4-(2,4-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
206647-35-0
Multi CAS
No
Molecular Formula
C16H10O8
Molecular Weight
330.240000
Exact Mass
330.037567
SMILES
C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C(C=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O8/c17-13(18)7-1-3-9(11(5-7)15(21)22)10-4-2-8(14(19)20)6-12(10)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
MAQQETDJGIXPQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
79.72
TPSA
149.2
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
1.1
Consensus LogP
1.72
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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