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 | Beijing | Inquiry |
2067-86-9 / 7-hydroxy-2-oxochromene-8-carbaldehyde
Basic Information
CAS
2067-86-9
Multi CAS
No
Molecular Formula
C10H6O4
Molecular Weight
190.150000
Exact Mass
190.026609
SMILES
C1=CC(=C(C2=C1C=CC(=O)O2)C=O)O
InChI
InChI=1S/C10H6O4/c11-5-7-8(12)3-1-6-2-4-9(13)14-10(6)7/h1-5,12H
InChIKey
KRBBYDYXQBJMCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.54
TPSA
67.51
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.6
Consensus LogP
1.35
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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