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CAS 2006317-76-4 8-BROMO-5-FLUORO-2,2-DIMETHYL-BENZO[1,3]DIOXIN-4-ONE molecular structure lightbox
CAS RN: 2006317-76-4

8-BROMO-5-FLUORO-2,2-DIMETHYL-BENZO[1,3]DIOXIN-4-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 1g Out of stock 15 business days Inquiry
  • Product code: LINB929997
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2006317-76-4 / 8-bromo-5-fluoro-2,2-dimethyl-1,3-benzodioxin-4-one

Standard CAS: 2006317-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006317-76-4
Multi CAS
No
Molecular Formula
C10H8BrFO3
Molecular Weight
275.070000
Exact Mass
273.964080
SMILES
CC1(OC2=C(C=CC(=C2C(=O)O1)F)Br)C
InChI
InChI=1S/C10H8BrFO3/c1-10(2)14-8-5(11)3-4-6(12)7(8)9(13)15-10/h3-4H,1-2H3
InChIKey
XNERTRLZPOXWOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
3
Molar refractivity
54.22
TPSA
35.53

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
3
Consensus LogP
2.8
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.36

Drug-likeness / Medicinal Chemistry

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

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