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

• ChemBase ID: 246907
• Molecular Formular: C17H20ClN3S
• Molecular Mass: 333.8788
• Monoisotopic Mass: 333.10664634
• SMILES: c1(c(n(c(c1)C)CCc1ccccc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)CCc1ccccc1)C.Cl
• InChI: InChI=1S/C17H19N3S.ClH/c1-12-10-15(16-11-21-17(18)19-16)13(2)20(12)9-8-14-6-4-3-5-7-14;/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19);1H
• InChIKey: RVAKDOUDSQFJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06673462
• PubChem SID: 164302817
• PubChem CID: 6602929

CALCULATED PROPERTIES

• Acid pKa: 16.669788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2225823
• LogD (pH = 7.4): 4.2360806
• Log P: 4.2362556
• Molar Refractivity: 89.5268 cm^3
• Polarizability: 34.55986 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.242

Product Information

• Purity: 95%
• Salt Data: HCl