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

• ChemBase ID: 239024
• Molecular Formular: C14H16ClN3OS
• Molecular Mass: 309.81434
• Monoisotopic Mass: 309.07026083
• SMILES: c1(c(n(c(c1)C)Cc1occc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)Cc1ccco1)C.Cl
• InChI: InChI=1S/C14H15N3OS.ClH/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11;/h3-6,8H,7H2,1-2H3,(H2,15,16);1H
• InChIKey: AONSBFBNZJOABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447195
• PubChem SID: 164294934
• PubChem CID: 43810425

CALCULATED PROPERTIES

• Acid pKa: 16.669691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9941702
• LogD (pH = 7.4): 3.0076659
• Log P: 3.0078409
• Molar Refractivity: 77.1627 cm^3
• Polarizability: 29.63334 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%
• Salt Data: HCl