4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 54726
• Molecular Formular: C11H13BrN2OS
• Molecular Mass: 301.20272
• Monoisotopic Mass: 299.99319605
• SMILES: n1c(scc1c1ccc(cc1)OC)NC.Br
• Canonical SMILES: CNc1scc(n1)c1ccc(cc1)OC.Br
• InChI: InChI=1S/C11H12N2OS.BrH/c1-12-11-13-10(7-15-11)8-3-5-9(14-2)6-4-8;/h3-7H,1-2H3,(H,12,13);1H
• InChIKey: MUYRBTAUEULIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide
• Synonyms: 4-(4-Methoxyphenyl)-N-methyl-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD18803531
• PubChem SID: 162059489
• PubChem CID: 53396431

CALCULATED PROPERTIES

• Acid pKa: 16.723633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.663196
• LogD (pH = 7.4): 2.6644552
• Log P: 2.6644711
• Molar Refractivity: 62.1609 cm^3
• Polarizability: 24.534945 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%