5-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 258244
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(ncc(s1)Cc1c(C)cccc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccccc1C
• InChI: InChI=1S/C11H12N2S/c1-8-4-2-3-5-9(8)6-10-7-13-11(12)14-10/h2-5,7H,6H2,1H3,(H2,12,13)
• InChIKey: HVBQNABRJKMLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2-methylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(2-methylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08443447
• PubChem SID: 164314154
• PubChem CID: 16770159

CALCULATED PROPERTIES

• Acid pKa: 17.433426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0300887
• LogD (pH = 7.4): 3.2217643
• Log P: 3.2250175
• Molar Refractivity: 60.1566 cm^3
• Polarizability: 22.349611 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.292

Product Information

• Purity: 95%