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

• ChemBase ID: 26528
• Molecular Formular: C9H6F2N2S
• Molecular Mass: 212.2191464
• Monoisotopic Mass: 212.02197564
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1csc(n1)N)F
• InChI: InChI=1S/C9H6F2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: PYWJLXKHBXFBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-difluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-difluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-Difluorophenyl)-1,3-thiazol-2-amine; 4-(2,5-Difluoro-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD02663893
• PubChem SID: 160989835
• PubChem CID: 2064089

CALCULATED PROPERTIES

• Acid pKa: 16.616554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7941284
• LogD (pH = 7.4): 2.8056927
• Log P: 2.8058422
• Molar Refractivity: 50.6371 cm^3
• Polarizability: 19.576063 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%