5-bromo-4-tert-butyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 88968
• Molecular Formular: C7H12Br2N2S
• Molecular Mass: 316.05658
• Monoisotopic Mass: 313.90879339
• SMILES: n1c(N)sc(c1C(C)(C)C)Br.Br
• Canonical SMILES: Nc1sc(c(n1)C(C)(C)C)Br.Br
• InChI: InChI=1S/C7H11BrN2S.BrH/c1-7(2,3)4-5(8)11-6(9)10-4;/h1-3H3,(H2,9,10);1H
• InChIKey: NLQBJHKZVBOVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-tert-butyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 5-bromo-4-tert-butyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 5-Bromo-4-(tert-butyl)-1,3-thiazol-2-amine hydrobromide; 2-Amino-5-bromo-4-(tert-butyl)-1,3-thiazole hydrobromide 98%

Database IDs

• CAS Number: 175136-77-3
• MDL Number: MFCD00052240
• PubChem SID: 162075854
• PubChem CID: 2776990

CALCULATED PROPERTIES

• Acid pKa: 16.369131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3471801
• LogD (pH = 7.4): 3.352944
• Log P: 3.3530178
• Molar Refractivity: 50.5167 cm^3
• Polarizability: 19.479841 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold