N-benzyl-4-(4-methoxynaphthalen-1-yl)-1,3-thiazol-2-amine hydrobromide

• ChemBase ID: 251232
• Molecular Formular: C21H19BrN2OS
• Molecular Mass: 427.35736
• Monoisotopic Mass: 426.04014624
• SMILES: n1c(c2c3c(c(cc2)OC)cccc3)csc1NCc1ccccc1.Br
• Canonical SMILES: COc1ccc(c2c1cccc2)c1csc(n1)NCc1ccccc1.Br
• InChI: InChI=1S/C21H18N2OS.BrH/c1-24-20-12-11-17(16-9-5-6-10-18(16)20)19-14-25-21(23-19)22-13-15-7-3-2-4-8-15;/h2-12,14H,13H2,1H3,(H,22,23);1H
• InChIKey: PHFOBBWAGYLELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(4-methoxynaphthalen-1-yl)-1,3-thiazol-2-amine hydrobromide
• IUPAC Traditional name: N-benzyl-4-(4-methoxynaphthalen-1-yl)-1,3-thiazol-2-amine hydrobromide
• Synonyms: N-benzyl-4-(4-methoxy-1-naphthyl)-1,3-thiazol-2-amine hydrobromide

Database IDs

• MDL Number: MFCD06673449
• PubChem SID: 164307142
• PubChem CID: 16247252

CALCULATED PROPERTIES

• Acid pKa: 14.7343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.377339
• LogD (pH = 7.4): 5.3784075
• Log P: 5.378421
• Molar Refractivity: 103.2237 cm^3
• Polarizability: 41.740105 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.774

Product Information

• Purity: 95%
• Salt Data: HBr