CAS RN: 2199-86-2
6,8-DICHLORO-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID
- Product code: SSC-105777
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2199-86-2 / 6,8-dichloro-2-oxochromene-3-carboxylic acid
Basic Information
CAS
2199-86-2
Multi CAS
No
Molecular Formula
C10H4Cl2O4
Molecular Weight
259.040000
Exact Mass
257.948664
SMILES
C1=C2C=C(C(=O)OC2=C(C=C1Cl)Cl)C(=O)O
InChI
InChI=1S/C10H4Cl2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)
InChIKey
WJEHZKIVHXRVSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.46
TPSA
67.51
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
3.5
Consensus LogP
2.92
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
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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