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

• ChemBase ID: 239096
• Molecular Formular: C11H11BrN2S
• Molecular Mass: 283.18744
• Monoisotopic Mass: 281.98263136
• SMILES: n1c(scc1c1ccc(cc1)Br)C(N)C
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)C(N)C
• InChI: InChI=1S/C11H11BrN2S/c1-7(13)11-14-10(6-15-11)8-2-4-9(12)5-3-8/h2-7H,13H2,1H3
• InChIKey: KUWRUGPKOMAJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05221601
• PubChem SID: 164295006
• PubChem CID: 4003387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7072665
• LogD (pH = 7.4): 2.3901966
• Log P: 3.201566
• Molar Refractivity: 65.9477 cm^3
• Polarizability: 26.95148 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%