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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
115237-39-3 / 3,6-dibromochromen-4-one
3,6-dibromochromone | 3,6-dibromochromen-4-one | 3,6-Dibromo-4H-chromen-4-one
Basic Information
CAS
115237-39-3
Multi CAS
Yes
Molecular Formula
C9H4Br2O2
Molecular Weight
303.930000
Exact Mass
303.855760
SMILES
C1=CC2=C(C=C1Br)C(=O)C(=CO2)Br
InChI
InChI=1S/C9H4Br2O2/c10-5-1-2-8-6(3-5)9(12)7(11)4-13-8/h1-4H
InChIKey
XJSJGLRPSYOZLW-UHFFFAOYSA-N
Synonyms
3,6-dibromochromone
3,6-dibromochromen-4-one
3,6-Dibromo-4H-chromen-4-one
MFCD02683785
4H-1-Benzopyran-4-one,3,6-dibromo-
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
57.88
TPSA
30.21
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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