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CAS 42836-66-8 2,2-dimethylcyclobutanecarboxylic acid molecular structure lightbox
CAS RN: 42836-66-8

2,2-dimethylcyclobutanecarboxylic acid

  • Product code: SSC-151105
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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: 0.1g, 0.25g, 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 42836-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

42836-66-8 / 2,2-dimethylcyclobutane-1-carboxylic acid

Standard CAS: 42836-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42836-66-8
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
InChI
InChI=1S/C7H12O2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
WZUBYJLFSCGSNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.14
TPSA
37.3

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.43

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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