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CAS 120077-74-9 Cyclohexanecarboxaldehyde, 4-ethynyl- (9CI) molecular structure lightbox
CAS RN: 120077-74-9

Cyclohexanecarboxaldehyde, 4-ethynyl- (9CI)

  • Product code: SSC-020858
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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: 0.1g, 0.25g, 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 120077-74-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

120077-74-9 / 4-ethynylcyclohexane-1-carbaldehyde

4-ETHYNYLCYCLOHEXANE-1-CARBALDEHYDE | 4-Ethynylcyclohexanecarbaldehyde | Cyclohexanecarboxaldehyde, 4-ethynyl- (9CI)

Standard CAS: 120077-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120077-74-9
Multi CAS
No
Molecular Formula
C9H12O
Molecular Weight
136.190000
Exact Mass
136.088815
SMILES
C#CC1CCC(CC1)C=O
InChI
InChI=1S/C9H12O/c1-2-8-3-5-9(7-10)6-4-8/h1,7-9H,3-6H2
InChIKey
GVPJGBXVJLMLEI-UHFFFAOYSA-N
Synonyms
4-ETHYNYLCYCLOHEXANE-1-CARBALDEHYDE 4-Ethynylcyclohexanecarbaldehyde Cyclohexanecarboxaldehyde, 4-ethynyl- (9CI) MFCD24393577 4-ethynylcyclohexanecarboxaldehyde

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.35
TPSA
17.07

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.6
Consensus LogP
1.55
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.4

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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