4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 240493
• Molecular Formular: C10H9BrN2OS
• Molecular Mass: 285.16026
• Monoisotopic Mass: 283.96189592
• SMILES: n1c(csc1N)c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)c1csc(n1)N
• InChI: InChI=1S/C10H9BrN2OS/c1-14-9-3-2-6(4-7(9)11)8-5-15-10(12)13-8/h2-5H,1H3,(H2,12,13)
• InChIKey: VWSACNUWIZRJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 189011-00-5
• MDL Number: MFCD01539893
• PubChem SID: 164296403
• PubChem CID: 746809

CALCULATED PROPERTIES

• Acid pKa: 16.705885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.115986
• LogD (pH = 7.4): 3.1313205
• Log P: 3.1315198
• Molar Refractivity: 64.2903 cm^3
• Polarizability: 25.480623 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 3.058

Product Information

• Purity: 95%