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CAS 886209-60-5 Cyclooctyne-O-PFP ester molecular structure lightbox
CAS RN: 886209-60-5

Cyclooctyne-O-PFP ester

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260123 100mg Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS886209-60-5
  • Purity/Analytical Methods: >99.0%
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886209-60-5 / (2,3,4,5,6-pentafluorophenyl) 2-cyclooct-2-yn-1-yloxyacetate

Standard CAS: 886209-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886209-60-5
Multi CAS
No
Molecular Formula
C16F5H13O3
Molecular Weight
348.260000
Exact Mass
348.078485
InChI
InChI=1S/C16H13F5O3/c17-11-12(18)14(20)16(15(21)13(11)19)24-10(22)8-23-9-6-4-2-1-3-5-7-9/h9H,1-4,6,8H2
InChIKey
FTKRNGMQMZGSDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
72.47
TPSA
35.53

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
4.2
Consensus LogP
3.69
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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