5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-aminium bromide

• ChemBase ID: 77594
• Molecular Formular: C14H18BrN2S
• Molecular Mass: 326.27512
• Monoisotopic Mass: 325.03740659
• SMILES: n1c(sc(c1c1ccc(cc1)CC(C)C)C)[NH2+].[Br-]
• Canonical SMILES: CC(Cc1ccc(cc1)c1nc(sc1C)[NH2+])C.[Br-]
• InChI: InChI=1S/C14H18N2S.BrH/c1-9(2)8-11-4-6-12(7-5-11)13-10(3)17-14(15)16-13;/h4-7,9H,8H2,1-3H3,(H2,15,16);1H
• InChIKey: FHIHQEJBDJPDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-aminium bromide
• IUPAC Traditional name: 5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-aminium bromide
• Synonyms: 2-Amino-5-(4-isobutylphenyl)-4-methylthiazole hydrobromide

Database IDs

• MDL Number: MFCD00831701
• PubChem SID: 162042466
• PubChem CID: 2735354

CALCULATED PROPERTIES

• Acid pKa: 17.669619
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8037963
• LogD (pH = 7.4): 4.8551784
• Log P: 4.855877
• Molar Refractivity: 84.2832 cm^3
• Polarizability: 29.597872 Å^3
• Polar Surface Area: 40.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• Storage Warning: Irritant