CAS RN: 113731-26-3
4H-1,3-Benzodioxin-5-carboxaldehyde,2,2-dimethyl-(9CI)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250625 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS113731-26-3
- Purity/Analytical Methods: >99.0%
113731-26-3 / 2,2-dimethyl-4H-1,3-benzodioxine-5-carbaldehyde
2,2-dimethyl-4H-benzo[d][1,3]dioxine-5-carbaldehyde | 4H-1,3-Benzodioxin-5-carboxaldehyde,2,2-dimethyl-(9CI) | 2,2-DIMETHYL-4H-1,3-BENZODIOXINE-5-CARBALDEHYDE
Basic Information
CAS
113731-26-3
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
SMILES
CC1(OCC2=C(C=CC=C2O1)C=O)C
InChI
InChI=1S/C11H12O3/c1-11(2)13-7-9-8(6-12)4-3-5-10(9)14-11/h3-6H,7H2,1-2H3
InChIKey
JUHIMJMPYMQYJE-UHFFFAOYSA-N
Synonyms
2,2-dimethyl-4H-benzo[d][1,3]dioxine-5-carbaldehyde
4H-1,3-Benzodioxin-5-carboxaldehyde,2,2-dimethyl-(9CI)
2,2-DIMETHYL-4H-1,3-BENZODIOXINE-5-CARBALDEHYDE
MFCD18819936
BS-50960
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
51.33
TPSA
35.53
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.37
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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