4-tert-butyl-N-methyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 54736
• Molecular Formular: C8H15BrN2S
• Molecular Mass: 251.1871
• Monoisotopic Mass: 250.01393149
• SMILES: n1c(csc1NC)C(C)(C)C.Br
• Canonical SMILES: CNc1scc(n1)C(C)(C)C.Br
• InChI: InChI=1S/C8H14N2S.BrH/c1-8(2,3)6-5-11-7(9-4)10-6;/h5H,1-4H3,(H,9,10);1H
• InChIKey: KKUZNTVJTYJRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-methyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-tert-butyl-N-methyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-tert-Butyl-N-methyl-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD18803537
• PubChem SID: 162059499
• PubChem CID: 53396428

CALCULATED PROPERTIES

• Acid pKa: 16.930637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7140796
• LogD (pH = 7.4): 2.7198987
• Log P: 2.7199733
• Molar Refractivity: 49.2274 cm^3
• Polarizability: 18.358435 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%