CAS RN: 109650-11-5
3-(benzyl)-6-chloro-7-hydroxy-4-methyl-coumarin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251110 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS109650-11-5
- Purity/Analytical Methods: >99.0%
109650-11-5 / 3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
3-benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one | MFCD06439068 | 3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
Basic Information
CAS
109650-11-5
Multi CAS
No
Molecular Formula
C17H13ClO3
Molecular Weight
300.700000
Exact Mass
300.055322
SMILES
CC1=C(C(=O)OC2=CC(=C(C=C12)Cl)O)CC3=CC=CC=C3
InChI
InChI=1S/C17H13ClO3/c1-10-12-8-14(18)15(19)9-16(12)21-17(20)13(10)7-11-5-3-2-4-6-11/h2-6,8-9,19H,7H2,1H3
InChIKey
YWGUEDFCMFTOSH-UHFFFAOYSA-N
Synonyms
3-benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
MFCD06439068
3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
2H-1-Benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-3-(phenylmethyl)-
Oprea1_209817
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.14
TPSA
50.44
LogP / Solubility
WLOGP
4.05
MLOGP
3.58
XLogP3
4
Consensus LogP
3.88
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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