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CAS 204651-40-1 (Tetrahydro-4H-pyran-4-ylidene)acetonitrile molecular structure lightbox
CAS RN: 204651-40-1

(Tetrahydro-4H-pyran-4-ylidene)acetonitrile

  • Product code: SSC-096347
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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 204651-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

204651-40-1 / 2-(oxan-4-ylidene)acetonitrile

Standard CAS: 204651-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204651-40-1
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
C1COCCC1=CC#N
InChI
InChI=1S/C7H9NO/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2
InChIKey
XITDIIYCZBJKTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.57
H-bond acceptors
2
Molar refractivity
33.75
TPSA
33.02

LogP / Solubility

WLOGP
1.25
MLOGP
1.09
XLogP3
0.2
Consensus LogP
0.85
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.47
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)
-2.59

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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