CAS RN: 911485-93-3
1,4-Benzodioxin-6-carboxaldehyde, 7-chloro-2,3-dihydro-
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 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS911485-93-3
- Purity/Analytical Methods: >99.0%
911485-93-3 / 6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
Basic Information
CAS
911485-93-3
Multi CAS
No
Molecular Formula
C9H7CLO3
Molecular Weight
198.600000
Exact Mass
198.008372
InChI
InChI=1S/C9H7ClO3/c10-7-4-9-8(3-6(7)5-11)12-1-2-13-9/h3-5H,1-2H2
InChIKey
NQKQJGFDIIQXRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.83
TPSA
35.53
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
1.7
Consensus LogP
1.77
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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