2-bromo-5-(pyrrolidin-1-yl)-1,3,4-thiadiazole

• ChemBase ID: 65429
• Molecular Formular: C6H8BrN3S
• Molecular Mass: 234.11682
• Monoisotopic Mass: 232.96223027
• SMILES: c1(sc(nn1)Br)N1CCCC1
• Canonical SMILES: Brc1nnc(s1)N1CCCC1
• InChI: InChI=1S/C6H8BrN3S/c7-5-8-9-6(11-5)10-3-1-2-4-10/h1-4H2
• InChIKey: ZJKUKIRCJIXIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(pyrrolidin-1-yl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-bromo-5-(pyrrolidin-1-yl)-1,3,4-thiadiazole
• Synonyms: 2-Bromo-5-(pyrrolidin-1-yl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD20368503
• PubChem SID: 162031168
• PubChem CID: 64624706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0104501
• LogD (pH = 7.4): 2.0104504
• Log P: 2.0104504
• Molar Refractivity: 50.4569 cm^3
• Polarizability: 18.162642 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%