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

• ChemBase ID: 247755
• Molecular Formular: C7H4ClN3S
• Molecular Mass: 197.64476
• Monoisotopic Mass: 196.98144582
• SMILES: s1c(nnc1Cl)c1ncccc1
• Canonical SMILES: Clc1nnc(s1)c1ccccn1
• InChI: InChI=1S/C7H4ClN3S/c8-7-11-10-6(12-7)5-3-1-2-4-9-5/h1-4H
• InChIKey: VPOZQSSIKSLQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1,3,4-thiadiazol-2-yl)pyridine
• IUPAC Traditional name: 2-(5-chloro-1,3,4-thiadiazol-2-yl)pyridine
• Synonyms: 2-(5-chloro-1,3,4-thiadiazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD18344783
• PubChem SID: 164303665
• PubChem CID: 12626980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8552532
• LogD (pH = 7.4): 1.8552544
• Log P: 1.8552544
• Molar Refractivity: 58.9878 cm^3
• Polarizability: 18.688444 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%