CAS RN: 861023-19-0
Pyrene-1,3,6,8-tetracarboxylic acid
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260408 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 100mg | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250731 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250206 | 250mg | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20250413 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250220 | 5g | In stock | Shanghai | Inquiry |
861023-19-0 / pyrene-1,3,6,8-tetracarboxylic acid
Pyrene-1,3,6,8-tetracarboxylic acid | pyrene 1,3,6,8-tetracarboxylic acid | MFCD31978025
Basic Information
CAS
861023-19-0
Multi CAS
No
Molecular Formula
C20H10O8
Molecular Weight
378.300000
Exact Mass
378.037567
SMILES
C1=CC2=C3C(=C(C=C2C(=O)O)C(=O)O)C=CC4=C(C=C(C1=C43)C(=O)O)C(=O)O
InChI
InChI=1S/C20H10O8/c21-17(22)11-5-13(19(25)26)9-3-4-10-14(20(27)28)6-12(18(23)24)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKey
NFAVSWWZWNSEIB-UHFFFAOYSA-N
Synonyms
Pyrene-1,3,6,8-tetracarboxylic acid
pyrene 1,3,6,8-tetracarboxylic acid
MFCD31978025
SCHEMBL21834071
AC9384
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
97.98
TPSA
149.2
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
Log Kp (skin permeation)
-2.63
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
3
