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CAS 79809-06-6 5-bromo-6-vinylbenzo[d][1,3]dioxole molecular structure lightbox
CAS RN: 79809-06-6

5-bromo-6-vinylbenzo[d][1,3]dioxole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 50mg Out of stock 15 business days Inquiry
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79809-06-6 / 5-bromo-6-ethenyl-1,3-benzodioxole

5-bromo-6-ethenyl-1,3-dioxaindane | 5-bromo-6-vinyl-1,3-benzodioxole | 5-bromo-6-ethenyl-1,3-benzodioxole

Standard CAS: 79809-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79809-06-6
Multi CAS
No
Molecular Formula
C9H7BRO2
Molecular Weight
227.050000
Exact Mass
225.962940
SMILES
C=CC1=CC2=C(C=C1Br)OCO2
InChI
InChI=1S/C9H7BrO2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h2-4H,1,5H2
InChIKey
PUWYYZXSNGWAAC-UHFFFAOYSA-N
Synonyms
5-bromo-6-ethenyl-1,3-dioxaindane 5-bromo-6-vinyl-1,3-benzodioxole 5-bromo-6-ethenyl-1,3-benzodioxole SCHEMBL3464639 PUWYYZXSNGWAAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.36
TPSA
18.46

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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