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

• ChemBase ID: 260362
• Molecular Formular: C11H11FN2S
• Molecular Mass: 222.2818432
• Monoisotopic Mass: 222.06269758
• SMILES: n1c(sc(c1C)Cc1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)Cc1sc(nc1C)N
• InChI: InChI=1S/C11H11FN2S/c1-7-10(15-11(13)14-7)6-8-3-2-4-9(12)5-8/h2-5H,6H2,1H3,(H2,13,14)
• InChIKey: YXCGPFIAEVMHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12096060
• PubChem SID: 164316272
• PubChem CID: 43431841

CALCULATED PROPERTIES

• Acid pKa: 17.53621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8271122
• LogD (pH = 7.4): 2.9832344
• Log P: 2.9856682
• Molar Refractivity: 59.9233 cm^3
• Polarizability: 22.033104 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%