![CAS 1360540-81-3 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1360540-81-3.gif)
CAS RN: 1360540-81-3
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251113 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1360540-81-3
- Purity/Analytical Methods: >99.0%
1360540-81-3 / 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione
Basic Information
CAS
1360540-81-3
Multi CAS
No
Molecular Formula
C18H16O4
Molecular Weight
296.300000
Exact Mass
296.104859
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2
InChIKey
AOCDRSSVFUCURK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
81.77
TPSA
52.6
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
1.8
Consensus LogP
2.67
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly 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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 1360547-55-2 Propanoic acid, 2,2-dimethyl-, 1,1′-[6-[10-[bis(1-methylethyl)amino]-13-cyano-1-oxo-9,11-dioxa-2-aza-10-phosphatridec-1-yl]-2′,4,4′,5′,7,7′-hexachloro-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-3′,6′-diyl] ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1360547-55-2.gif)
