1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine

• ChemBase ID: 237477
• Molecular Formular: C12H13BrN2S
• Molecular Mass: 297.21402
• Monoisotopic Mass: 295.99828143
• SMILES: c1(sc(c(n1)C)C(N)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nc(c(s1)C(N)C)C
• InChI: InChI=1S/C12H13BrN2S/c1-7(14)11-8(2)15-12(16-11)9-5-3-4-6-10(9)13/h3-7H,14H2,1-2H3
• InChIKey: AJBZVMQIODFKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
• Synonyms: 1-[2-(2-bromophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD14615084
• PubChem SID: 164293387
• PubChem CID: 61287402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3898686
• LogD (pH = 7.4): 1.8346666
• Log P: 3.2317145
• Molar Refractivity: 81.2586 cm^3
• Polarizability: 28.065586 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%