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CAS 72306-37-7 CYCLOBUTYL-ACETIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 72306-37-7

CYCLOBUTYL-ACETIC ACID METHYL ESTER

  • Product code: SSC-181844
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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 72306-37-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

72306-37-7 / methyl 2-cyclobutylacetate

Standard CAS: 72306-37-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72306-37-7
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
COC(=O)CC1CCC1
InChI
InChI=1S/C7H12O2/c1-9-7(8)5-6-3-2-4-6/h6H,2-5H2,1H3
InChIKey
SGXHANSUXZAOSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
33.97
TPSA
26.3

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
1.7
Consensus LogP
1.41
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-2.54

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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