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CAS 1421066-27-4 2-chloro-5-fluoro-6-((4-methoxybenzyl)oxy)nicotinonitrile molecular structure lightbox
CAS RN: 1421066-27-4

2-chloro-5-fluoro-6-((4-methoxybenzyl)oxy)nicotinonitrile

  • Product code: SSC-052822
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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: 5g
  • 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 1421066-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1421066-27-4 / 2-chloro-5-fluoro-6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonitrile

Standard CAS: 1421066-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421066-27-4
Multi CAS
No
Molecular Formula
C14H10ClFN2O2
Molecular Weight
292.690000
Exact Mass
292.041483
SMILES
COC1=CC=C(C=C1)COC2=C(C=C(C(=N2)Cl)C#N)F
InChI
InChI=1S/C14H10ClFN2O2/c1-19-11-4-2-9(3-5-11)8-20-14-12(16)6-10(7-17)13(15)18-14/h2-6H,8H2,1H3
InChIKey
SHWYVHBDJKHOHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
71.25
TPSA
55.14

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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