[4-(2-bromo-1,3-thiazol-4-yl)phenyl]methanamine

• ChemBase ID: 807454
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: NCc1ccc(cc1)c1nc(sc1)Br
• Canonical SMILES: NCc1ccc(cc1)c1csc(n1)Br
• InChI: InChI=1S/C10H9BrN2S/c11-10-13-9(6-14-10)8-3-1-7(5-12)2-4-8/h1-4,6H,5,12H2
• InChIKey: OXFWHBLWWPFECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-bromo-1,3-thiazol-4-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(2-bromo-1,3-thiazol-4-yl)phenyl]methanamine
• Synonyms: 4-(2-BROMO-THIAZOL-4-YL)-BENZYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12525965
• LogD (pH = 7.4): 0.8708586
• Log P: 2.85495
• Molar Refractivity: 62.1288 cm^3
• Polarizability: 25.214193 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%