4-(4-bromo-2-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 807434
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: Nc1scc(n1)c1c(cc(cc1)Br)C
• Canonical SMILES: Brc1ccc(c(c1)C)c1csc(n1)N
• InChI: InChI=1S/C10H9BrN2S/c1-6-4-7(11)2-3-8(6)9-5-14-10(12)13-9/h2-5H,1H3,(H2,12,13)
• InChIKey: YSBUUKRPZVRXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromo-2-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-BROMO-2-METHYL-PHENYL)-THIAZOL-2-YLAMINE

Database IDs

• CAS Number: 886367-43-7

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8024168
• Log P: 3.8026123
• Molar Refractivity: 62.8683 cm^3
• Polarizability: 24.6716 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.700792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7873592

PROPERTIES

Product Information

• Purity: 98%