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CAS 52648-23-4 5-chloro-pyridin-2-yl isothiocyanate molecular structure lightbox
CAS RN: 52648-23-4

5-chloro-pyridin-2-yl isothiocyanate

  • Product code: SSC-159757
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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 52648-23-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

52648-23-4 / 5-chloro-2-isothiocyanatopyridine

Standard CAS: 52648-23-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52648-23-4
Multi CAS
No
Molecular Formula
C6H3CLN2S
Molecular Weight
170.620000
Exact Mass
169.970547
InChI
InChI=1S/C6H3ClN2S/c7-5-1-2-6(8-3-5)9-4-10/h1-3H
InChIKey
VPIJBYDGGXMRJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.93
TPSA
25.25

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
3.2
Consensus LogP
2.61
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
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)
-2.01

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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