CAS RN: 1392413-73-8
Tetrathiafulvalene-3,4,5,6-tetrakis(4-benzoic acid)
- Product code: SSC-049671
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 | Beijing | Inquiry |
1392413-73-8 / 4-[2-[4,5-bis(4-carboxyphenyl)-1,3-dithiol-2-ylidene]-5-(4-carboxyphenyl)-1,3-dithiol-4-yl]benzoic acid
Basic Information
CAS
1392413-73-8
Multi CAS
No
Molecular Formula
C34H20O8S4
Molecular Weight
684.800000
Exact Mass
684.004102
SMILES
C1=CC(=CC=C1C2=C(SC(=C3SC(=C(S3)C4=CC=C(C=C4)C(=O)O)C5=CC=C(C=C5)C(=O)O)S2)C6=CC=C(C=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C34H20O8S4/c35-29(36)21-9-1-17(2-10-21)25-26(18-3-11-22(12-4-18)30(37)38)44-33(43-25)34-45-27(19-5-13-23(14-6-19)31(39)40)28(46-34)20-7-15-24(16-8-20)32(41)42/h1-16H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
PXESQPJXDHUUPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
184.62
TPSA
149.2
LogP / Solubility
WLOGP
8.92
MLOGP
7.91
XLogP3
7.2
Consensus LogP
8.01
Log S (ESOL)
-9.56
Class (ESOL)
Insoluble
Log S (Ali)
-11.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.57
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
