4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 241324
• Molecular Formular: C14H17FN4S
• Molecular Mass: 292.3749832
• Monoisotopic Mass: 292.11579578
• SMILES: n1c(scc1CN1CCN(c2ccc(cc2)F)CC1)N
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1csc(n1)N
• InChI: InChI=1S/C14H17FN4S/c15-11-1-3-13(4-2-11)19-7-5-18(6-8-19)9-12-10-20-14(16)17-12/h1-4,10H,5-9H2,(H2,16,17)
• InChIKey: OQCAPYYIROLMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12460563
• PubChem SID: 164297234
• PubChem CID: 43319950

CALCULATED PROPERTIES

• Acid pKa: 16.673777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4585676
• LogD (pH = 7.4): 2.3515155
• Log P: 2.3911731
• Molar Refractivity: 80.2256 cm^3
• Polarizability: 29.656765 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%