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CAS 1438-96-6 2-(2-oxocyclohexyl)acetic acid molecular structure lightbox
CAS RN: 1438-96-6

2-(2-oxocyclohexyl)acetic acid

  • Product code: SSC-055116
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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 1438-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1438-96-6 / 2-(2-oxocyclohexyl)acetic acid

Standard CAS: 1438-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1438-96-6
Multi CAS
No
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
SMILES
C1CCC(=O)C(C1)CC(=O)O
InChI
InChI=1S/C8H12O3/c9-7-4-2-1-3-6(7)5-8(10)11/h6H,1-5H2,(H,10,11)
InChIKey
QRUYAODUCVMGQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.22
TPSA
54.37

LogP / Solubility

WLOGP
1.22
MLOGP
1.07
XLogP3
0.5
Consensus LogP
0.93
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.81

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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