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

• ChemBase ID: 233097
• Molecular Formular: C15H16ClN3S
• Molecular Mass: 305.82564
• Monoisotopic Mass: 305.07534621
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)c1ccccc1)C.Cl
• InChI: InChI=1S/C15H15N3S.ClH/c1-10-8-13(14-9-19-15(16)17-14)11(2)18(10)12-6-4-3-5-7-12;/h3-9H,1-2H3,(H2,16,17);1H
• InChIKey: OPZSNUUPEIWMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD07308583
• PubChem SID: 164289007
• PubChem CID: 16248324

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.137024
• LogD (pH = 7.4): 3.1507225
• Log P: 3.1509
• Molar Refractivity: 90.2561 cm^3
• Polarizability: 31.731808 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.024

Product Information

• Purity: 95%
• Salt Data: HCl