5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 255801
• Molecular Formular: C11H11FN2S
• Molecular Mass: 222.2818432
• Monoisotopic Mass: 222.06269758
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)C)F)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C11H11FN2S/c1-7-2-3-8(5-10(7)12)4-9-6-14-11(13)15-9/h2-3,5-6H,4H2,1H3,(H2,13,14)
• InChIKey: ZIQWUWHGNUWGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(3-fluoro-4-methylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444647
• PubChem SID: 164311711
• PubChem CID: 16228112

CALCULATED PROPERTIES

• Acid pKa: 17.432438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1729455
• LogD (pH = 7.4): 3.3644695
• Log P: 3.3677194
• Molar Refractivity: 60.373 cm^3
• Polarizability: 22.040915 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.485

Product Information

• Purity: 95%