5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 229706
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: c1(ncc(s1)Cc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)Cc1cnc(s1)N
• InChI: InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: HGWLTZOMQZIUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-bromophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(4-bromobenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD01910159
• PubChem SID: 164285616
• PubChem CID: 727750

CALCULATED PROPERTIES

• Acid pKa: 17.435904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2848372
• LogD (pH = 7.4): 3.4770827
• Log P: 3.4803488
• Molar Refractivity: 62.7382 cm^3
• Polarizability: 23.410173 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%