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CAS 27513-35-5 Cyclohexanecarboxylic acid, 3,5-dioxo-, ethyl ester molecular structure lightbox
CAS RN: 27513-35-5

Cyclohexanecarboxylic acid, 3,5-dioxo-, ethyl ester

  • Product code: SSC-126966
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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 27513-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

27513-35-5 / ethyl 3,5-dioxocyclohexane-1-carboxylate

Standard CAS: 27513-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27513-35-5
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
SMILES
CCOC(=O)C1CC(=O)CC(=O)C1
InChI
InChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h6H,2-5H2,1H3
InChIKey
RPRRICYOWFRORO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
43.99
TPSA
60.44

LogP / Solubility

WLOGP
0.49
MLOGP
0.43
XLogP3
-0.2
Consensus LogP
0.24
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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