CAS RN: 126062-19-9
7-Amino-4-chloro-3-propoxy-isochromen-1-one
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.20250919 | 1mg / 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS126062-19-9
- Purity/Analytical Methods: >99.0%
126062-19-9 / 7-amino-4-chloro-3-propoxyisochromen-1-one
Basic Information
CAS
126062-19-9
Multi CAS
No
Molecular Formula
C12H12ClNO3
Molecular Weight
253.680000
Exact Mass
253.050571
SMILES
CCCOC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl
InChI
InChI=1S/C12H12ClNO3/c1-2-5-16-12-10(13)8-4-3-7(14)6-9(8)11(15)17-12/h3-4,6H,2,5,14H2,1H3
InChIKey
MDOWUFTZOHGGHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.69
TPSA
65.46
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.6
Consensus LogP
2.64
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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