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CAS 681448-25-9 (4,4-Dimethyl-cyclohexyl)-acetic acid molecular structure lightbox
CAS RN: 681448-25-9

(4,4-Dimethyl-cyclohexyl)-acetic acid

  • Product code: SSC-177873
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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 681448-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

681448-25-9 / 2-(4,4-dimethylcyclohexyl)acetic acid

Standard CAS: 681448-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
681448-25-9
Multi CAS
No
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-10(2)5-3-8(4-6-10)7-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKey
HIQKOCLKQSNITC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.99
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.35
XLogP3
3.1
Consensus LogP
2.71
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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