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CAS 2398-17-6 Methyl 3-(hydroxyMethyl)cyclobutanecarboxylate molecular structure lightbox
CAS RN: 2398-17-6

Methyl 3-(hydroxyMethyl)cyclobutanecarboxylate

  • Product code: SSC-116968
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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: 0.25g
  • 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 2398-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

2398-17-6 / methyl 3-(hydroxymethyl)cyclobutane-1-carboxylate

Standard CAS: 2398-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2398-17-6
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
COC(=O)C1CC(C1)CO
InChI
InChI=1S/C7H12O3/c1-10-7(9)6-2-5(3-6)4-8/h5-6,8H,2-4H2,1H3
InChIKey
LQUXXSRNBCFGDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.32
TPSA
46.53

LogP / Solubility

WLOGP
0.18
MLOGP
0.15
XLogP3
0.1
Consensus LogP
0.14
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.47

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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