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CAS 1314649-16-5 1-(3-Fluoro-4-methoxyphenyl)cyclobutanecarbonitrile molecular structure lightbox
CAS RN: 1314649-16-5

1-(3-Fluoro-4-methoxyphenyl)cyclobutanecarbonitrile

  • Product code: SSC-038370
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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 1314649-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1314649-16-5 / 1-(3-fluoro-4-methoxyphenyl)cyclobutane-1-carbonitrile

Standard CAS: 1314649-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314649-16-5
Multi CAS
No
Molecular Formula
C12H12FNO
Molecular Weight
205.230000
Exact Mass
205.090292
SMILES
COC1=C(C=C(C=C1)C2(CCC2)C#N)F
InChI
InChI=1S/C12H12FNO/c1-15-11-4-3-9(7-10(11)13)12(8-14)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKey
KRQLNUFAPHUHSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.09
TPSA
33.02

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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