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

• ChemBase ID: 236749
• Molecular Formular: C11H6ClN3S
• Molecular Mass: 247.70344
• Monoisotopic Mass: 246.99709589
• SMILES: c1(sc(nn1)Cl)c1c2c(nccc2)ccc1
• Canonical SMILES: Clc1nnc(s1)c1cccc2c1cccn2
• InChI: InChI=1S/C11H6ClN3S/c12-11-15-14-10(16-11)8-3-1-5-9-7(8)4-2-6-13-9/h1-6H
• InChIKey: PFCOLYDJSQXWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18344903
• PubChem SID: 164292659
• PubChem CID: 63386494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8275132
• LogD (pH = 7.4): 2.8445096
• Log P: 2.844731
• Molar Refractivity: 75.438 cm^3
• Polarizability: 26.137321 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%