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CAS 65939-59-5 1-HEPTEN-6-YNE molecular structure lightbox
CAS RN: 65939-59-5

1-HEPTEN-6-YNE

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Batchno.20250405 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS65939-59-5
  • Purity/Analytical Methods: >99.0%
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65939-59-5 / hept-1-en-6-yne

Standard CAS: 65939-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
65939-59-5
Multi CAS
No
Molecular Formula
C7H10
Molecular Weight
94.150000
Exact Mass
94.078250
InChI
InChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4H,2,5-7H2
InChIKey
SPWJYVWGTHWHOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.43
Rotatable bonds
3
Molar refractivity
32.88
TPSA
0.0000

LogP / Solubility

WLOGP
1.98
MLOGP
1.73
XLogP3
2.4
Consensus LogP
2.04
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.27
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)
-1.89

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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