1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidine

• ChemBase ID: 65435
• Molecular Formular: C7H10BrN3S
• Molecular Mass: 248.1434
• Monoisotopic Mass: 246.97788034
• SMILES: c1(sc(nn1)Br)N1CCCCC1
• Canonical SMILES: Brc1nnc(s1)N1CCCCC1
• InChI: InChI=1S/C7H10BrN3S/c8-6-9-10-7(12-6)11-4-2-1-3-5-11/h1-5H2
• InChIKey: LRFWHDNXGNEGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20084781
• PubChem SID: 162031174
• PubChem CID: 64625288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4550188
• LogD (pH = 7.4): 2.455019
• Log P: 2.455019
• Molar Refractivity: 55.0579 cm^3
• Polarizability: 19.95586 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 37 °C; 36-37°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%