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CAS 78685-51-5 Methyl 2,2-diMethyl-3-oxocyclobutanecarboxylate molecular structure lightbox
CAS RN: 78685-51-5

Methyl 2,2-diMethyl-3-oxocyclobutanecarboxylate

  • Product code: SSC-188031
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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: ≥97%
  • 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 78685-51-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

78685-51-5 / methyl (1S)-2,2-dimethyl-3-oxocyclobutane-1-carboxylate

Standard CAS: 78685-51-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78685-51-5
Multi CAS
Yes
Molecular Formula
C8H12O3
Molecular Weight
156.180000
Exact Mass
156.078644
InChI
InChI=1S/C8H12O3/c1-8(2)5(4-6(8)9)7(10)11-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKey
GYEUKBYFWMJNSM-RXMQYKEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.91
TPSA
43.37

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
0.5
Consensus LogP
0.65
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.12

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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