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CAS 26309-99-9 6-ChloroMethyl-2,3-dihydro-benzo[1,4]dioxine molecular structure lightbox
CAS RN: 26309-99-9

6-ChloroMethyl-2,3-dihydro-benzo[1,4]dioxine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS26309-99-9
  • Purity/Analytical Methods: >99.0%
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26309-99-9 / 6-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

Standard CAS: 26309-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26309-99-9
Multi CAS
No
Molecular Formula
C9H9ClO2
Molecular Weight
184.620000
Exact Mass
184.029107
SMILES
C1COC2=C(O1)C=CC(=C2)CCl
InChI
InChI=1S/C9H9ClO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6H2
InChIKey
HARUWJZORCBAAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.99
TPSA
18.46

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.29

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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