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CAS 1222556-83-3 3-(Chloromethyl)-5-fluoropyridine hydrochloride molecular structure lightbox
CAS RN: 1222556-83-3

3-(Chloromethyl)-5-fluoropyridine hydrochloride

  • Product code: SSC-025236
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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 1222556-83-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1222556-83-3 / 3-(chloromethyl)-5-fluoropyridine;hydrochloride

Standard CAS: 1222556-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1222556-83-3
Multi CAS
No
Molecular Formula
C6H6Cl2FN
Molecular Weight
182.020000
Exact Mass
180.986133
SMILES
C1=C(C=NC=C1F)CCl.Cl
InChI
InChI=1S/C6H5ClFN.ClH/c7-2-5-1-6(8)4-9-3-5;/h1,3-4H,2H2;1H
InChIKey
PFOZTYJEKXOWQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41
TPSA
12.89

LogP / Solubility

WLOGP
2.38
MLOGP
2.09
XLogP3
2.38
Consensus LogP
2.28
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.14

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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