CAS RN: 1313403-49-4
7-BIA
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.20250831 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1313403-49-4
- Purity/Analytical Methods: >99.0%
1313403-49-4 / 7-butoxy-3-hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
Basic Information
CAS
1313403-49-4
Multi CAS
No
Molecular Formula
C15H18O6
Molecular Weight
294.300000
Exact Mass
294.110338
SMILES
CCCCOC1=C(C(=C2CC(OC(=O)C2=C1)O)C=O)OC
InChI
InChI=1S/C15H18O6/c1-3-4-5-20-12-6-10-9(7-13(17)21-15(10)18)11(8-16)14(12)19-2/h6,8,13,17H,3-5,7H2,1-2H3
InChIKey
DAVCIYWSVYDJKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
73.91
TPSA
82.06
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.9
Consensus LogP
1.71
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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