4-[4-(bromomethyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 807437
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: Nc1scc(n1)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H9BrN2S/c11-5-7-1-3-8(4-2-7)9-6-14-10(12)13-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: VONUDKVUWPTFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(bromomethyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(bromomethyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-BROMOMETHYL-PHENYL)-THIAZOL-2-YLAMINE

CALCULATED PROPERTIES

• Acid pKa: 16.703331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2776887
• LogD (pH = 7.4): 3.292977
• Log P: 3.2931757
• Molar Refractivity: 63.0547 cm^3
• Polarizability: 24.649036 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%