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CAS 17452-27-6 3-Pyridyl Isothiocyanate molecular structure lightbox
CAS RN: 17452-27-6

3-Pyridyl Isothiocyanate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250819 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-076558
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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: ≥97%
  • 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 17452-27-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

17452-27-6 / 3-isothiocyanatopyridine

Standard CAS: 17452-27-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17452-27-6
Multi CAS
No
Molecular Formula
C6H4N2S
Molecular Weight
136.180000
Exact Mass
136.009519
SMILES
C1=CC(=CN=C1)N=C=S
InChI
InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
InChIKey
VMSZFBSYWXMXRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
38.92
TPSA
25.25

LogP / Solubility

WLOGP
1.82
MLOGP
1.59
XLogP3
2.3
Consensus LogP
1.9
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-2.26

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (97.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (93%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501

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