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CAS 113209-89-5 Pyridine, 4-chloro-5-fluoro-2-methyl-, 1-oxide molecular structure lightbox
CAS RN: 113209-89-5

Pyridine, 4-chloro-5-fluoro-2-methyl-, 1-oxide

  • Product code: SSC-013396
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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 113209-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

113209-89-5 / 4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium

4-Chloro-5-fluoro-2-methylpyridine, N-oxide | Pyridine, 4-chloro-5-fluoro-2-methyl-, 1-oxide | 4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium

Standard CAS: 113209-89-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113209-89-5
Multi CAS
No
Molecular Formula
C6H5ClFNO
Molecular Weight
161.560000
Exact Mass
161.004370
SMILES
CC1=CC(=C(C=[N+]1[O-])F)Cl
InChI
InChI=1S/C6H5ClFNO/c1-4-2-5(7)6(8)3-9(4)10/h2-3H,1H3
InChIKey
XVWMFVTWZZSTTN-UHFFFAOYSA-N
Synonyms
4-Chloro-5-fluoro-2-methylpyridine, N-oxide Pyridine, 4-chloro-5-fluoro-2-methyl-, 1-oxide 4-chloro-5-fluoro-2-methyl-1-oxidopyridin-1-ium 4-chloro-5-fluoro-2-methylpyridin-1-ium-1-olate SCHEMBL3658841

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
35.11
TPSA
26.94

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1
Consensus LogP
1.22
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.7

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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