CAS RN: 81-30-1
Naphthalene-1,4,5,8-tetracarboxylic Dianhydride (purified by sublimation)
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock3 grade groups
- Product code: ICTN0755
- Purity/Analytical Methods: >99.0%(HPLC)
81-30-1 / 6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Basic Information
CAS
81-30-1
Multi CAS
Yes
Molecular Formula
C14H4O6
Molecular Weight
268.180000
Exact Mass
268.000788
InChI
InChI=1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H
InChIKey
YTVNOVQHSGMMOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
H-bond acceptors
6
Molar refractivity
63.44
TPSA
86.74
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.9
Consensus LogP
1.55
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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