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CAS 139893-81-5 6-Oxabicyclo[3.2.1]octan-7-one, 4-bromo-, (1S-exo)- (9CI) molecular structure lightbox
CAS RN: 139893-81-5

6-Oxabicyclo[3.2.1]octan-7-one, 4-bromo-, (1S-exo)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS139893-81-5
  • Purity/Analytical Methods: >99.0%
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139893-81-5 / (1S,4S,5S)-4-bromo-6-oxabicyclo[3.2.1]octan-7-one

Standard CAS: 139893-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139893-81-5
Multi CAS
No
Molecular Formula
C7H9BrO2
Molecular Weight
205.050000
Exact Mass
203.978590
SMILES
C1C[C@@H]([C@@H]2C[C@H]1C(=O)O2)Br
InChI
InChI=1S/C7H9BrO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5-,6-/m0/s1
InChIKey
HIEDNXSBEYNHJB-ZLUOBGJFSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
Molar refractivity
39.94
TPSA
26.3

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.6
Consensus LogP
1.46
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.92

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
5

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