3-bromo-1,2,4-thiadiazol-5-amine

• ChemBase ID: 53266
• Molecular Formular: C2H2BrN3S
• Molecular Mass: 180.02638
• Monoisotopic Mass: 178.91528008
• SMILES: c1(nc(ns1)Br)N
• Canonical SMILES: Brc1nsc(n1)N
• InChI: InChI=1S/C2H2BrN3S/c3-1-5-2(4)7-6-1/h(H2,4,5,6)
• InChIKey: OIAWLUSVPFSBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-bromo-1,2,4-thiadiazol-5-amine
• Synonyms: 3-Bromo-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 1101173-93-6
• MDL Number: MFCD13193591
• PubChem SID: 162058029
• PubChem CID: 46835778

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.95684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2469708
• LogD (pH = 7.4): 1.2469716
• Log P: 1.2469717
• Molar Refractivity: 33.3509 cm^3
• Polarizability: 11.762969 Å^3
• Polar Surface Area: 51.8 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%