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CAS 1227598-47-1 Pyridine, 6-chloro-2-fluoro-3-methyl- molecular structure lightbox
CAS RN: 1227598-47-1

Pyridine, 6-chloro-2-fluoro-3-methyl-

  • Product code: SSC-026168
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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 1227598-47-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1227598-47-1 / 6-chloro-2-fluoro-3-methylpyridine

Standard CAS: 1227598-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227598-47-1
Multi CAS
No
Molecular Formula
C6H5ClFN
Molecular Weight
145.560000
Exact Mass
145.009455
SMILES
CC1=C(N=C(C=C1)Cl)F
InChI
InChI=1S/C6H5ClFN/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3
InChIKey
HZKKBGCGSJQBKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
33.94
TPSA
12.89

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.23
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.06

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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