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CAS 1304901-32-3 Cyclopentanecarboxylic acid, 1-(4-cyanophenoxy)- molecular structure lightbox
CAS RN: 1304901-32-3

Cyclopentanecarboxylic acid, 1-(4-cyanophenoxy)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1304901-32-3
  • Purity/Analytical Methods: >99.0%
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1304901-32-3 / 1-(4-cyanophenoxy)cyclopentane-1-carboxylic acid

Standard CAS: 1304901-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1304901-32-3
Multi CAS
No
Molecular Formula
C13H13NO3
Molecular Weight
231.250000
Exact Mass
231.089543
SMILES
C1CCC(C1)(C(=O)O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H13NO3/c14-9-10-3-5-11(6-4-10)17-13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-8H2,(H,15,16)
InChIKey
CVCLROXUWRTGGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.62
TPSA
70.32

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.3
Consensus LogP
2.23
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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