2-[(3-bromophenyl)methyl]-1,3-thiazol-4-amine

• ChemBase ID: 810887
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: Nc1nc(sc1)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)Cc1scc(n1)N
• InChI: InChI=1S/C10H9BrN2S/c11-8-3-1-2-7(4-8)5-10-13-9(12)6-14-10/h1-4,6H,5,12H2
• InChIKey: HOLWJJDTGIPINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methyl]-1,3-thiazol-4-amine
• IUPAC Traditional name: 2-[(3-bromophenyl)methyl]-1,3-thiazol-4-amine
• Synonyms: 2-(3-BROMO-BENZYL)-THIAZOL-4-YLAMINE

Database IDs

• CAS Number: 885279-46-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1215959
• LogD (pH = 7.4): 3.1237004
• Log P: 3.1237273
• Molar Refractivity: 63.0657 cm^3
• Polarizability: 23.397167 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%