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CAS 105339-02-4 ETHYL 6-HEPTYNOATE, 97% molecular structure lightbox
CAS RN: 105339-02-4

ETHYL 6-HEPTYNOATE, 97%

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250527 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS105339-02-4
  • Purity/Analytical Methods: >99.0%
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105339-02-4 / ethyl hept-6-ynoate

ethyl hept-6-ynoate | MFCD22041859 | ethyl6-heptynoate

Standard CAS: 105339-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105339-02-4
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CCOC(=O)CCCCC#C
InChI
InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h1H,4-8H2,2H3
InChIKey
ZLLMGVUBOKDNGW-UHFFFAOYSA-N
Synonyms
ethyl hept-6-ynoate MFCD22041859 ethyl6-heptynoate 6-Heptynoic acid, ethyl ester SCHEMBL15902588

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
43.93
TPSA
26.3

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.9
Consensus LogP
1.72
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.42

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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