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 | Shenzhen | Inquiry |
1470-41-3 / 2-(2-bromophenyl)indene-1,3-dione
Basic Information
CAS
1470-41-3
Multi CAS
No
Molecular Formula
C15H9BrO2
Molecular Weight
301.130000
Exact Mass
299.978590
SMILES
C1=CC=C(C(=C1)C2C(=O)C3=CC=CC=C3C2=O)Br
InChI
InChI=1S/C15H9BrO2/c16-12-8-4-3-7-11(12)13-14(17)9-5-1-2-6-10(9)15(13)18/h1-8,13H
InChIKey
XCYYDNADXPFCBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.99
TPSA
34.14
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
3.6
Consensus LogP
3.47
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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