4-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 233778
• Molecular Formular: C15H15ClFN3S
• Molecular Mass: 323.8161032
• Monoisotopic Mass: 323.0659244
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)F)C)c1nc(sc1)N.Cl
• Canonical SMILES: Fc1ccc(cc1)n1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C15H14FN3S.ClH/c1-9-7-13(14-8-20-15(17)18-14)10(2)19(9)12-5-3-11(16)4-6-12;/h3-8H,1-2H3,(H2,17,18);1H
• InChIKey: GPUJLVHRGPGPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD08236877
• PubChem SID: 164289688
• PubChem CID: 43405038

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.276524
• LogD (pH = 7.4): 3.2902224
• Log P: 3.2904
• Molar Refractivity: 90.4725 cm^3
• Polarizability: 31.335142 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 4.198

Product Information

• Purity: 95%
• Salt Data: HCl