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

• ChemBase ID: 260296
• Molecular Formular: C10H9BrN2S
• Molecular Mass: 269.16086
• Monoisotopic Mass: 267.9669813
• SMILES: n1c(scc1Cc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)Cc1csc(n1)N
• InChI: InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-14-10(12)13-9/h1-4,6H,5H2,(H2,12,13)
• InChIKey: KNYDEZFRFTWUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11621975
• PubChem SID: 164316206
• PubChem CID: 43260411

CALCULATED PROPERTIES

• Acid pKa: 16.899094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1526124
• LogD (pH = 7.4): 3.220877
• Log P: 3.2218254
• Molar Refractivity: 62.3763 cm^3
• Polarizability: 23.406363 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%