CAS RN: 957014-38-9
Diphenylethyne-3,3′,5,5′-tetracarboxylic acid
- Product code: SSC-211267
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
957014-38-9 / 5-[2-(3,5-dicarboxyphenyl)ethynyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
957014-38-9
Multi CAS
No
Molecular Formula
C18H10O8
Molecular Weight
354.300000
Exact Mass
354.037567
InChI
InChI=1S/C18H10O8/c19-15(20)11-3-9(4-12(7-11)16(21)22)1-2-10-5-13(17(23)24)8-14(6-10)18(25)26/h3-8H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey
YFRIPYPPJIRELM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
86.7
TPSA
149.2
LogP / Solubility
WLOGP
1.88
MLOGP
1.67
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55
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
Customers Also Viewed
-
DIPHENAMID
- CAS RN: 957-51-7
- Product Code: starshine_CAS957-51-7
- Purity/Analytical method: >99.0%
-
-
-
-
-
