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

• ChemBase ID: 53901
• Molecular Formular: C2H2BrN3S
• Molecular Mass: 180.02638
• Monoisotopic Mass: 178.91528008
• SMILES: n1c(sc(n1)Br)N
• Canonical SMILES: Nc1nnc(s1)Br
• InChI: InChI=1S/C2H2BrN3S/c3-1-5-6-2(4)7-1/h(H2,4,6)
• InChIKey: GLYQQFBHCFPEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-bromo-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Bromo-[1,3,4]thiadiazol-2-ylamine; 5-bromo-1,3,4-thiadiazol-2-amine; 5-Bromo-1,3,4-thiadiazol-2-amine; 2-Amino-5-bromo-1,3,4-thiadiazole; 5-Bromo-[1,3,4]thiadiazol-2-ylamine; 2-Amino-5-bromo-1,3,4-thiadiazole; 5-bromo-1,3,4-thiadiazol-2-ylamine; 5-溴-1,3,4-噻二唑-2-胺; 2-氨基-5-溴-1,3,4-噻二唑

Database IDs

• CAS Number: 37566-39-5
• MDL Number: MFCD00464325
• PubChem SID: 162058664
• PubChem CID: 3650883

CALCULATED PROPERTIES

• Acid pKa: 13.88995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6676826
• LogD (pH = 7.4): 0.66768295
• Log P: 0.66768306
• Molar Refractivity: 33.1877 cm^3
• Polarizability: 11.743926 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 178-182 °C (dec.); 185°C; 187 - 189 °C
• Hydrophobicity(logP): 0.206

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 20/21/22-36
• Safety Statements: 22-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >97%; 95%; 95% (HPLC); 95+%; 97%
• Empirical Formula (Hill Notation): C2H2BrN3S

DETAILS

Sigma Aldrich - 708291

Packaging
1 g in glass bottle