CAS RN: 846-20-8
2-Bromonaphthalene-1,4,5,8-tetracarboxylic 1,8:4,5-Dianhydride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250513 | 1g | In stock | Shanghai | Inquiry |
- Product code: ICTB5756
- Purity/Analytical Methods: >98.0%(T)
846-20-8 / 2-bromo-6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
Basic Information
CAS
846-20-8
Multi CAS
No
Molecular Formula
C14H3BRO6
Molecular Weight
347.070000
Exact Mass
345.911300
InChI
InChI=1S/C14H3BrO6/c15-7-3-6-8-4(11(16)20-13(6)18)1-2-5-9(8)10(7)14(19)21-12(5)17/h1-3H
InChIKey
MLQKQYZNRQBIKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
H-bond acceptors
6
Molar refractivity
71.14
TPSA
86.74
LogP / Solubility
WLOGP
2.22
MLOGP
1.97
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
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
3
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