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CAS 359400-00-3 [1,1′-Biphenyl]-2,2′,4,4′,6,6′-hexacarboxylic acid molecular structure lightbox
CAS RN: 359400-00-3

[1,1′-Biphenyl]-2,2′,4,4′,6,6′-hexacarboxylic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251101 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS359400-00-3
  • Purity/Analytical Methods: >99.0%
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359400-00-3 / 2-(2,4,6-tricarboxyphenyl)benzene-1,3,5-tricarboxylic acid

Standard CAS: 359400-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
359400-00-3
Multi CAS
No
Molecular Formula
C18H10O12
Molecular Weight
418.300000
Exact Mass
418.017226
InChI
InChI=1S/C18H10O12/c19-13(20)5-1-7(15(23)24)11(8(2-5)16(25)26)12-9(17(27)28)3-6(14(21)22)4-10(12)18(29)30/h1-4H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKey
MMHASFFRNMZHSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
6
Molar refractivity
93.63
TPSA
223.8

LogP / Solubility

WLOGP
1.54
MLOGP
1.38
XLogP3
0.7
Consensus LogP
1.21
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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