CAS RN: 1204649-68-2
2,7-dibromopyrene-4,5,9,10-tetraone
Product Availability
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4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260521 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1204649-68-2
- Purity/Analytical Methods: >99.0%
1204649-68-2 / 2,7-dibromopyrene-4,5,9,10-tetrone
2,7-dibromopyrene-4,5,9,10-tetraone | 2,7-dibromo-pyrene-4,5,9,10-tetraone | 2,7-dibromo-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone
Basic Information
CAS
1204649-68-2
Multi CAS
Yes
Molecular Formula
C16H4Br2O4
Molecular Weight
420.010000
Exact Mass
419.845580
SMILES
C1=C(C=C2C3=C1C(=O)C(=O)C4=C3C(=CC(=C4)Br)C(=O)C2=O)Br
InChI
InChI=1S/C16H4Br2O4/c17-5-1-7-11-8(2-5)15(21)16(22)10-4-6(18)3-9(12(10)11)14(20)13(7)19/h1-4H
InChIKey
DGCHASONLNGOCL-UHFFFAOYSA-N
Synonyms
2,7-dibromopyrene-4,5,9,10-tetraone
2,7-dibromo-pyrene-4,5,9,10-tetraone
2,7-dibromo-4,5,9,10-tetrahydropyrene-4,5,9,10-tetrone
2,7-dibromopyrene-4,5,9,10-tetrone
C16H4Br2O4
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
H-bond acceptors
4
Molar refractivity
92.11
TPSA
68.28
LogP / Solubility
WLOGP
2.38
MLOGP
2.12
XLogP3
3.1
Consensus LogP
2.53
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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