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CAS 174080-08-1 4-Formyl-cyclohexanecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 174080-08-1

4-Formyl-cyclohexanecarboxylic acid ethyl ester

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250320 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260513 1g In stock Shanghai Inquiry
Batchno.20250509 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260628 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS174080-08-1
  • Purity/Analytical Methods: >99.0%
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174080-08-1 / ethyl 4-formylcyclohexane-1-carboxylate

Standard CAS: 174080-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174080-08-1
Multi CAS
No
Molecular Formula
C10H16O3
Molecular Weight
184.230000
Exact Mass
184.109944
SMILES
CCOC(=O)C1CCC(CC1)C=O
InChI
InChI=1S/C10H16O3/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h7-9H,2-6H2,1H3
InChIKey
PRZDWMBBAYQZOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.15
TPSA
43.37

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.74

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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