CAS RN: 1660960-34-8
1-Naphthalenecarboxylic acid,4,4′,4”-(1,3,5-benzenetriyl)tris-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251210 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1660960-34-8
- Purity/Analytical Methods: >99.0%
1660960-34-8 / 4-[3,5-bis(4-carboxynaphthalen-1-yl)phenyl]naphthalene-1-carboxylic acid
Basic Information
CAS
1660960-34-8
Multi CAS
No
Molecular Formula
C39H24O6
Molecular Weight
588.600000
Exact Mass
588.157288
SMILES
C1=CC=C2C(=C1)C(=CC=C2C(=O)O)C3=CC(=CC(=C3)C4=CC=C(C5=CC=CC=C54)C(=O)O)C6=CC=C(C7=CC=CC=C76)C(=O)O
InChI
InChI=1S/C39H24O6/c40-37(41)34-16-13-25(28-7-1-4-10-31(28)34)22-19-23(26-14-17-35(38(42)43)32-11-5-2-8-29(26)32)21-24(20-22)27-15-18-36(39(44)45)33-12-6-3-9-30(27)33/h1-21H,(H,40,41)(H,42,43)(H,44,45)
InChIKey
GWOUWUOUMRYBIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
36
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
176.15
TPSA
111.9
LogP / Solubility
WLOGP
9.24
MLOGP
8.18
XLogP3
9.1
Consensus LogP
8.84
Log S (ESOL)
-9.51
Class (ESOL)
Insoluble
Log S (Ali)
-11.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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)
0.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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