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CAS 1344145-36-3 1-(3-fluoropyridin-2-yl)-3-oxocyclobutane-1-carbonitrile molecular structure lightbox
CAS RN: 1344145-36-3

1-(3-fluoropyridin-2-yl)-3-oxocyclobutane-1-carbonitrile

  • Product code: SSC-042130
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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 1344145-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1344145-36-3 / 1-(3-fluoro-2-pyridinyl)-3-oxocyclobutane-1-carbonitrile

Standard CAS: 1344145-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1344145-36-3
Multi CAS
No
Molecular Formula
C10H7FN2O
Molecular Weight
190.170000
Exact Mass
190.054241
SMILES
C1C(=O)CC1(C#N)C2=C(C=CC=N2)F
InChI
InChI=1S/C10H7FN2O/c11-8-2-1-3-13-9(8)10(6-12)4-7(14)5-10/h1-3H,4-5H2
InChIKey
MZLXAQCGNKZLQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.73
TPSA
53.75

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
Consensus LogP
0.84
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-2.93

Drug-likeness / Medicinal Chemistry

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

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