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

• ChemBase ID: 233098
• Molecular Formular: C16H18ClN3S
• Molecular Mass: 319.85222
• Monoisotopic Mass: 319.09099627
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)C)C)c1nc(sc1)N.Cl
• Canonical SMILES: Cc1ccc(cc1)n1c(C)cc(c1C)c1csc(n1)N.Cl
• InChI: InChI=1S/C16H17N3S.ClH/c1-10-4-6-13(7-5-10)19-11(2)8-14(12(19)3)15-9-20-16(17)18-15;/h4-9H,1-3H3,(H2,17,18);1H
• InChIKey: NTGZYSLHDRIZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286291
• PubChem SID: 164289008
• PubChem CID: 15945185

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.604224
• LogD (pH = 7.4): 3.6179225
• Log P: 3.6181
• Molar Refractivity: 95.2973 cm^3
• Polarizability: 33.496014 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.523

Product Information

• Purity: 95%
• Salt Data: HCl