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CAS 2230200-24-3 Benzonitrile, 3-fluoro-4-[[[6-(4-piperidinyl)-2-pyridinyl]oxy]methyl]- molecular structure lightbox
CAS RN: 2230200-24-3

Benzonitrile, 3-fluoro-4-[[[6-(4-piperidinyl)-2-pyridinyl]oxy]methyl]-

  • Product code: SSC-108587
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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, 5g, 10g
  • 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 2230200-24-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Beijing Inquiry

2230200-24-3 / 3-fluoro-4-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]benzonitrile

Standard CAS: 2230200-24-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2230200-24-3
Multi CAS
No
Molecular Formula
C18H18FN3O
Molecular Weight
311.400000
Exact Mass
311.143390
SMILES
C1CNCCC1C2=NC(=CC=C2)OCC3=C(C=C(C=C3)C#N)F
InChI
InChI=1S/C18H18FN3O/c19-16-10-13(11-20)4-5-15(16)12-23-18-3-1-2-17(22-18)14-6-8-21-9-7-14/h1-5,10,14,21H,6-9,12H2
InChIKey
RVXIKMJHAVIWCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.53
TPSA
57.94

LogP / Solubility

WLOGP
3.14
MLOGP
2.78
XLogP3
2.6
Consensus LogP
2.84
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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