CAS RN: 223420-30-2
6-CHLORO-4-CHLOROMETHYL-7-HYDROXY-CHROMEN-2-ONE
- Product code: SSC-108937
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
223420-30-2 / 6-chloro-4-(chloromethyl)-7-hydroxychromen-2-one
Basic Information
CAS
223420-30-2
Multi CAS
No
Molecular Formula
C10H6Cl2O3
Molecular Weight
245.060000
Exact Mass
243.969399
SMILES
C1=C(C2=CC(=C(C=C2OC1=O)O)Cl)CCl
InChI
InChI=1S/C10H6Cl2O3/c11-4-5-1-10(14)15-9-3-8(13)7(12)2-6(5)9/h1-3,13H,4H2
InChIKey
UPZNLSFVNVBNBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.72
TPSA
50.44
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.1
Consensus LogP
2.51
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.16
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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