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CAS 40276-93-5 3-METHYL-1-HEXYNE molecular structure lightbox
CAS RN: 40276-93-5

3-METHYL-1-HEXYNE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS40276-93-5
  • Purity/Analytical Methods: >99.0%
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40276-93-5 / 3-methylhex-1-yne

Standard CAS: 40276-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40276-93-5
Multi CAS
No
Molecular Formula
C7H12
Molecular Weight
96.170000
Exact Mass
96.093900
InChI
InChI=1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3
InChIKey
OPZULQHRFNTFFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.71
Rotatable bonds
2
Molar refractivity
32.9
TPSA
0.0000

LogP / Solubility

WLOGP
2.06
MLOGP
1.8
XLogP3
2.8
Consensus LogP
2.22
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
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)
-1.85

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
2

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