4-(4-bromophenoxymethyl)-1,3-thiazol-2-amine

• ChemBase ID: 229739
• Molecular Formular: C10H9BrN2OS
• Molecular Mass: 285.16026
• Monoisotopic Mass: 283.96189592
• SMILES: n1c(scc1COc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)OCc1csc(n1)N
• InChI: InChI=1S/C10H9BrN2OS/c11-7-1-3-9(4-2-7)14-5-8-6-15-10(12)13-8/h1-4,6H,5H2,(H2,12,13)
• InChIKey: NNYNANIGBBBHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660614
• PubChem SID: 164285649
• PubChem CID: 5152801

CALCULATED PROPERTIES

• Acid pKa: 16.621346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8872514
• LogD (pH = 7.4): 2.9041688
• Log P: 2.904389
• Molar Refractivity: 63.6165 cm^3
• Polarizability: 24.229488 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.868

Product Information

• Purity: 95%