5-tert-butyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 13043
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: s1c(nnc1N)C(C)(C)C
• Canonical SMILES: CC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3,(H2,7,9)
• InChIKey: ICXDPEFCLDSXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-tert-butyl-1,3,4-thiadiazole; 5-(1,1-Dimethylethyl)-1,3,4-thiadiazol-2-amine; 2-tert-Butyl-5-amino-1,3,4-thiadiazole; (5-tert-Butyl-[1,3,4]thiadiazol-2-yl)amine; 2-Amino-5-tert-butyl-1,3,4-thiadiazole; 5-tert-Butyl-[1,3,4]thiadiazol-2-ylamine; 5-(tert-butyl)-1,3,4-thiadiazol-2-amine; 2-氨基-5-叔丁基-1,3,4-噻二唑

Database IDs

• CAS Number: 39222-73-6
• EC Number: 254-364-2
• MDL Number: MFCD00040403
• Beilstein Number: 119853
• PubChem SID: 160976350; 24874411
• PubChem CID: 170170

CALCULATED PROPERTIES

• Acid pKa: 14.958877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5262002
• LogD (pH = 7.4): 1.5262169
• Log P: 1.5262171
• Molar Refractivity: 43.706 cm^3
• Polarizability: 15.694649 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 175-177°C; 181-185°C; 182 - 184°C; 183-187 °C(lit.)
• Hydrophobicity(logP): 1.877

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• Safety Statements: 22-26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H11N3S

DETAILS

Sigma Aldrich - 524409

Packaging
5 g in glass bottle

Toronto Research Chemicals - A602850

Intermediate in the production on Buthidazole.