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CAS 1092352-06-1 1-Ethynylcyclopentylbenzene molecular structure lightbox
CAS RN: 1092352-06-1

1-Ethynylcyclopentylbenzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1092352-06-1
  • Purity/Analytical Methods: >99.0%
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1092352-06-1 / (1-ethynylcyclopentyl)benzene

(1-Ethynylcyclopentyl)benzene | 1-Ethynylcyclopentylbenzene | SCHEMBL186587

Standard CAS: 1092352-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092352-06-1
Multi CAS
No
Molecular Formula
C13H14
Molecular Weight
170.250000
Exact Mass
170.109550
SMILES
C#CC1(CCCC1)C2=CC=CC=C2
InChI
InChI=1S/C13H14/c1-2-13(10-6-7-11-13)12-8-4-3-5-9-12/h1,3-5,8-9H,6-7,10-11H2
InChIKey
XDDJJZYKHFFSBK-UHFFFAOYSA-N
Synonyms
(1-Ethynylcyclopentyl)benzene 1-Ethynylcyclopentylbenzene SCHEMBL186587 XDDJJZYKHFFSBK-UHFFFAOYSA-N AKOS006306655

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
Molar refractivity
55.42
TPSA
0.0000

LogP / Solubility

WLOGP
3.13
MLOGP
2.75
XLogP3
4.2
Consensus LogP
3.36
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-1.54

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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