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CAS 249636-65-5 6-Bromo-2,3-dihydrobenzo[b][1,4]dioxine-5-carbaldehyde molecular structure lightbox
CAS RN: 249636-65-5

6-Bromo-2,3-dihydrobenzo[b][1,4]dioxine-5-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS249636-65-5
  • Purity/Analytical Methods: >99.0%
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249636-65-5 / 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

Standard CAS: 249636-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
249636-65-5
Multi CAS
No
Molecular Formula
C9H7BrO3
Molecular Weight
243.050000
Exact Mass
241.957860
SMILES
C1COC2=C(O1)C=CC(=C2C=O)Br
InChI
InChI=1S/C9H7BrO3/c10-7-1-2-8-9(6(7)5-11)13-4-3-12-8/h1-2,5H,3-4H2
InChIKey
IBWRHEPVGJPSBP-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
50.52
TPSA
35.53

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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