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CAS 116526-34-2 3-(4-METHOXYPHENYL)CYCLOPENTANONE molecular structure lightbox
CAS RN: 116526-34-2

3-(4-METHOXYPHENYL)CYCLOPENTANONE

  • Product code: SSC-016503
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116526-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116526-34-2 / 3-(4-methoxyphenyl)cyclopentan-1-one

3-(4-METHOXYPHENYL)CYCLOPENTAN-1-ONE | DTXSID60555743 | RefChem:274738

Standard CAS: 116526-34-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116526-34-2
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
COC1=CC=C(C=C1)C2CCC(=O)C2
InChI
InChI=1S/C12H14O2/c1-14-12-6-3-9(4-7-12)10-2-5-11(13)8-10/h3-4,6-7,10H,2,5,8H2,1H3
InChIKey
BXVGGHJBRCDSGU-UHFFFAOYSA-N
Synonyms
3-(4-METHOXYPHENYL)CYCLOPENTAN-1-ONE DTXSID60555743 RefChem:274738 DTXCID90506526 3-(4-methoxyphenyl)cyclopentanone

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.59
TPSA
26.3

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
1.8
Consensus LogP
2.19
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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