3-(4-chloro-1,2,5-thiadiazol-3-yl)pyridine

• ChemBase ID: 29746
• Molecular Formular: C7H4ClN3S
• Molecular Mass: 197.64476
• Monoisotopic Mass: 196.98144582
• SMILES: s1nc(c(n1)c1cnccc1)Cl
• Canonical SMILES: Clc1nsnc1c1cccnc1
• InChI: InChI=1S/C7H4ClN3S/c8-7-6(10-12-11-7)5-2-1-3-9-4-5/h1-4H
• InChIKey: CMPNWGQBNRHIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1,2,5-thiadiazol-3-yl)pyridine
• IUPAC Traditional name: 3-(4-chloro-1,2,5-thiadiazol-3-yl)pyridine
• Synonyms: 3-Chloro-4-(pyridin-3-yl)-1,2,5-thiadiazole; 3-Chloro-4-(3-pyridyl)-1,2,5-thiadiazole; 3-氯-4-(3-吡啶)-1,2,5-噻二唑

Database IDs

• CAS Number: 131986-28-2
• MDL Number: MFCD03066187
• PubChem SID: 160993053
• PubChem CID: 10488164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9836495
• LogD (pH = 7.4): 1.9951732
• Log P: 1.9953226
• Molar Refractivity: 49.3076 cm^3
• Polarizability: 19.308285 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%