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

• ChemBase ID: 245091
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(ncc(s1)Cc1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)Cc1cnc(s1)N
• InChI: InChI=1S/C11H12N2S/c1-8-3-2-4-9(5-8)6-10-7-13-11(12)14-10/h2-5,7H,6H2,1H3,(H2,12,13)
• InChIKey: MGQBSRMDCGCJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00706168
• PubChem SID: 164301001
• PubChem CID: 708605

CALCULATED PROPERTIES

• Acid pKa: 17.4359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0295103
• LogD (pH = 7.4): 3.2217517
• Log P: 3.2250175
• Molar Refractivity: 60.1566 cm^3
• Polarizability: 22.349579 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%