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CAS 104802-53-1 (1r,4r)-ethyl 4-formylcyclohexanecarboxylate molecular structure lightbox
CAS RN: 104802-53-1

(1r,4r)-ethyl 4-formylcyclohexanecarboxylate

Product Availability

Choose a grade to view its available package options.

8 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 100mg Out of stock Inquiry
Batchno.20251110 1g In stock Tianjin Inquiry
Batchno.20250410 250mg Out of stock Inquiry
Batchno.20250924 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 100mg In stock Shanghai Inquiry
Batchno.20250421 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250319 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260627 5g In stock Shanghai, Chengdu Inquiry
  • Product code: SSC-006542
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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 104802-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

104802-53-1 / ethyl 4-formylcyclohexane-1-carboxylate

(1R,4R)-ETHYL 4-FORMYLCYCLOHEXANECARBOXYLATE | ethyl 4-formylcyclohexanecarboxylate | ethyl 4-formylcyclohexane-1-carboxylate

Standard CAS: 104802-53-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104802-53-1
Multi CAS
Yes
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
Synonyms
(1R,4R)-ETHYL 4-FORMYLCYCLOHEXANECARBOXYLATE ethyl 4-formylcyclohexanecarboxylate ethyl 4-formylcyclohexane-1-carboxylate 4-Formyl-cyclohexanecarboxylic acid ethyl ester Ethyl trans-4-formylcyclohexanecarboxylate

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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