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CAS 119754-16-4 p-[Tetrahydropyran-2-yloxy]phenylacetylene molecular structure lightbox
CAS RN: 119754-16-4

p-[Tetrahydropyran-2-yloxy]phenylacetylene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS119754-16-4
  • Purity/Analytical Methods: >99.0%
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119754-16-4 / 2-(4-ethynylphenoxy)oxane

2-(4-ethynylphenoxy)oxane | P-[TETRAHYDROPYRAN-2-YLOXY]PHENYLACETYLENE | 2-(4-Ethynylphenoxy)tetrahydro-2H-pyran

Standard CAS: 119754-16-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119754-16-4
Multi CAS
No
Molecular Formula
C13H14O2
Molecular Weight
202.250000
Exact Mass
202.099380
SMILES
C#CC1=CC=C(C=C1)OC2CCCCO2
InChI
InChI=1S/C13H14O2/c1-2-11-6-8-12(9-7-11)15-13-5-3-4-10-14-13/h1,6-9,13H,3-5,10H2
InChIKey
YYHAIPWLSCABJG-UHFFFAOYSA-N
Synonyms
2-(4-ethynylphenoxy)oxane P-[TETRAHYDROPYRAN-2-YLOXY]PHENYLACETYLENE 2-(4-Ethynylphenoxy)tetrahydro-2H-pyran 4-Tetrahydropyranyloxyphenylacetylene SCHEMBL673267

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.6
TPSA
18.46

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
3
Consensus LogP
2.61
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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