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CAS 162096-54-0 4-(CYCLOPROPYL CARBONYL)-A,A-DIMETHYLPHENYL ACETIC ACID molecular structure lightbox
CAS RN: 162096-54-0

4-(CYCLOPROPYL CARBONYL)-A,A-DIMETHYLPHENYL ACETIC ACID

  • Product code: SSC-069620
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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 162096-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

162096-54-0 / 2-[4-(cyclopropanecarbonyl)phenyl]-2-methylpropanoic acid

Standard CAS: 162096-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162096-54-0
Multi CAS
No
Molecular Formula
C14H16O3
Molecular Weight
232.270000
Exact Mass
232.109944
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)C2CC2)C(=O)O
InChI
InChI=1S/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKey
LOWWEULESZKQRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.16
TPSA
54.37

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.26

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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