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 |
126350-18-3 / 6,8-dichloro-2H-chromene-3-carbaldehyde
Basic Information
CAS
126350-18-3
Multi CAS
No
Molecular Formula
C10H6Cl2O2
Molecular Weight
229.060000
Exact Mass
227.974485
SMILES
C1C(=CC2=C(O1)C(=CC(=C2)Cl)Cl)C=O
InChI
InChI=1S/C10H6Cl2O2/c11-8-2-7-1-6(4-13)5-14-10(7)9(12)3-8/h1-4H,5H2
InChIKey
HKPROOTVXQRMFV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56
TPSA
26.3
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
2.7
Consensus LogP
2.76
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.01
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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