5-phenyl-1,3,4-thiadiazol-2-amine; sulfuric acid

• ChemBase ID: 76947
• Molecular Formular: C8H9N3O4S2
• Molecular Mass: 275.30476
• Monoisotopic Mass: 275.00344778
• SMILES: n1c(c2ccccc2)sc(n1)N.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C8H7N3S.H2O4S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,(H2,9,11);(H2,1,2,3,4)
• InChIKey: ANBJJAROENDFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-thiadiazol-2-amine; sulfuric acid
• IUPAC Traditional name: 5-phenyl-1,3,4-thiadiazol-2-amine; sulfuric acid
• Synonyms: 5-Phenyl-1,3,4-thiadiazol-2-amine sulphate; 2-Amino-5-phenyl-1,3,4-thiadiazole sulphate salt; 2-Amino-5-phenyl-1,3,4-thiadiazole sulfate salt; 2-氨基-5-苯基-1,3,4-噻二唑 硫酸盐

Database IDs

• CAS Number: 340169-03-1; 312619-47-9
• MDL Number: MFCD00674098
• PubChem SID: 24870200; 162041846
• PubChem CID: 16213087

CALCULATED PROPERTIES

• Acid pKa: 14.871872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6283793
• LogD (pH = 7.4): 1.6283861
• Log P: 1.6283861
• Molar Refractivity: 60.6645 cm^3
• Polarizability: 18.645304 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C8H7N3S)2 · H2SO4

DETAILS

Sigma Aldrich - 464627

Packaging
1 g in glass bottle