![CAS 136498-37-8 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxychroman-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/136498-37-8.gif)
CAS RN: 136498-37-8
2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxychroman-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251002 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS136498-37-8
- Purity/Analytical Methods: >99.0%
136498-37-8 / 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-2,3-dihydrochromen-4-one
Basic Information
CAS
136498-37-8
Multi CAS
No
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
SMILES
COC1=CC2=C(C=C1)OC(CC2=O)C3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C18H16O5/c1-20-12-3-5-15-13(9-12)14(19)10-17(23-15)11-2-4-16-18(8-11)22-7-6-21-16/h2-5,8-9,17H,6-7,10H2,1H3
InChIKey
VPUHJQWPTZSKEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
82.74
TPSA
53.99
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
2.6
Consensus LogP
2.86
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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