Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
16619-55-9 / 2,2-dibromo-1,3-diphenylpropane-1,3-dione
Basic Information
CAS
16619-55-9
Multi CAS
No
Molecular Formula
C15H10Br2O2
Molecular Weight
382.050000
Exact Mass
381.902710
SMILES
C1=CC=C(C=C1)C(=O)C(C(=O)C2=CC=CC=C2)(Br)Br
InChI
InChI=1S/C15H10Br2O2/c16-15(17,13(18)11-7-3-1-4-8-11)14(19)12-9-5-2-6-10-12/h1-10H
InChIKey
GSWSUDFFJVJMLG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
82.13
TPSA
34.14
LogP / Solubility
WLOGP
4.24
MLOGP
3.75
XLogP3
4.7
Consensus LogP
4.23
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >96.0%(GC)
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