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CAS 2177-34-6 1-cyclohexyl-2-propen-1-one molecular structure lightbox
CAS RN: 2177-34-6

1-cyclohexyl-2-propen-1-one

  • Product code: SSC-105068
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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 2177-34-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

2177-34-6 / 1-cyclohexylprop-2-en-1-one

Standard CAS: 2177-34-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2177-34-6
Multi CAS
No
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
SMILES
C=CC(=O)C1CCCCC1
InChI
InChI=1S/C9H14O/c1-2-9(10)8-6-4-3-5-7-8/h2,8H,1,3-7H2
InChIKey
WXOZSJIRHYARIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.78
TPSA
17.07

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-1.91

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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