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CAS 957014-40-3 1,3-Benzenedicarboxylic acid, 5,5′-(1,4-phenylenedi-2,1-ethynediyl)bis- molecular structure lightbox
CAS RN: 957014-40-3

1,3-Benzenedicarboxylic acid, 5,5′-(1,4-phenylenedi-2,1-ethynediyl)bis-

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251022 100mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250610 1g Out of stock Inquiry
Batchno.20250217 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS957014-40-3
  • Purity/Analytical Methods: >99.0%
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957014-40-3 / 5-[2-[4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,3-dicarboxylic acid

Standard CAS: 957014-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957014-40-3
Multi CAS
No
Molecular Formula
C26H14O8
Molecular Weight
454.400000
Exact Mass
454.068867
InChI
InChI=1S/C26H14O8/c27-23(28)19-9-17(10-20(13-19)24(29)30)7-5-15-1-2-16(4-3-15)6-8-18-11-21(25(31)32)14-22(12-18)26(33)34/h1-4,9-14H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKey
SCIOCIZTHRUNNU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
119.12
TPSA
149.2

LogP / Solubility

WLOGP
3.28
MLOGP
2.92
XLogP3
4.1
Consensus LogP
3.43
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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