CAS RN: 163684-50-2
4-CHLOROMETHYL-7-HYDROXY-8-METHYL-CHROMEN-2-ONE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250803 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS163684-50-2
- Purity/Analytical Methods: >99.0%
163684-50-2 / 4-(chloromethyl)-7-hydroxy-8-methylchromen-2-one
Basic Information
CAS
163684-50-2
Multi CAS
No
Molecular Formula
C11H9ClO3
Molecular Weight
224.640000
Exact Mass
224.024022
SMILES
CC1=C(C=CC2=C1OC(=O)C=C2CCl)O
InChI
InChI=1S/C11H9ClO3/c1-6-9(13)3-2-8-7(5-12)4-10(14)15-11(6)8/h2-4,13H,5H2,1H3
InChIKey
JVVZWJIRFMWXCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.44
TPSA
50.44
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
1.9
Consensus LogP
2.23
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.28
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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