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CAS 854414-95-2 1-(2-methylphenyl)cyclopentane-1-carboxylic acid molecular structure lightbox
CAS RN: 854414-95-2

1-(2-methylphenyl)cyclopentane-1-carboxylic acid

  • Product code: SSC-193831
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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 854414-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

854414-95-2 / 1-(2-methylphenyl)cyclopentane-1-carboxylic acid

Standard CAS: 854414-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854414-95-2
Multi CAS
No
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
InChI
InChI=1S/C13H16O2/c1-10-6-2-3-7-11(10)13(12(14)15)8-4-5-9-13/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)
InChIKey
OXQMUWLDAHABBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.96
TPSA
37.3

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
3.2
Consensus LogP
2.88
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-1.91

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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