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

• ChemBase ID: 233103
• Molecular Formular: C16H18ClN3S
• Molecular Mass: 319.85222
• Monoisotopic Mass: 319.09099627
• SMILES: c1(c(n(c(c1)C)Cc1ccccc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)Cc1ccccc1)C.Cl
• InChI: InChI=1S/C16H17N3S.ClH/c1-11-8-14(15-10-20-16(17)18-15)12(2)19(11)9-13-6-4-3-5-7-13;/h3-8,10H,9H2,1-2H3,(H2,17,18);1H
• InChIKey: YBNCXSBJGQVORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447173
• PubChem SID: 164289013
• PubChem CID: 20847952

CALCULATED PROPERTIES

• Acid pKa: 16.669712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.933923
• LogD (pH = 7.4): 3.9474194
• Log P: 3.9475942
• Molar Refractivity: 84.7718 cm^3
• Polarizability: 32.793556 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.913

Product Information

• Purity: 95%
• Salt Data: HCl