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 |
130420-78-9 / 6-bromo-5-methoxy-1H-indole-2,3-dione
Basic Information
CAS
130420-78-9
Multi CAS
No
Molecular Formula
C9H6BrNO3
Molecular Weight
256.050000
Exact Mass
254.953110
SMILES
COC1=C(C=C2C(=C1)C(=O)C(=O)N2)Br
InChI
InChI=1S/C9H6BrNO3/c1-14-7-2-4-6(3-5(7)10)11-9(13)8(4)12/h2-3H,1H3,(H,11,12,13)
InChIKey
YAPKYMNANRNKHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.65
TPSA
55.4
LogP / Solubility
WLOGP
1.59
MLOGP
1.41
XLogP3
1.5
Consensus LogP
1.5
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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