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

• ChemBase ID: 254061
• Molecular Formular: C10H8F2N2S
• Molecular Mass: 226.2457264
• Monoisotopic Mass: 226.03762571
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)F)F)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C10H8F2N2S/c11-8-2-1-6(4-9(8)12)3-7-5-14-10(13)15-7/h1-2,4-5H,3H2,(H2,13,14)
• InChIKey: HVSCSXQMDYDCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051009
• PubChem SID: 164309971
• PubChem CID: 16778519

CALCULATED PROPERTIES

• Acid pKa: 17.431921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.802331
• LogD (pH = 7.4): 2.9937525
• Log P: 2.997
• Molar Refractivity: 55.5482 cm^3
• Polarizability: 20.055687 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.512

Product Information

• Purity: 95%