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CAS 60754-50-9 8-Iodo-1-octyne molecular structure lightbox
CAS RN: 60754-50-9

8-Iodo-1-octyne

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS60754-50-9
  • Purity/Analytical Methods: >99.0%
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60754-50-9 / 8-iodooct-1-yne

Standard CAS: 60754-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
60754-50-9
Multi CAS
No
Molecular Formula
C8H13I
Molecular Weight
236.090000
Exact Mass
236.006200
InChI
InChI=1S/C8H13I/c1-2-3-4-5-6-7-8-9/h1H,3-8H2
InChIKey
VXWVPOUMFOAVML-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
5
Molar refractivity
50.81
TPSA
0.0000

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
4.3
Consensus LogP
3.32
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.03

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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