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

• ChemBase ID: 233102
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: c1(c(n(c(c1)C)c1cc2c(OCO2)cc1)C)c1nc(sc1)N.Cl
• Canonical SMILES: Nc1scc(n1)c1cc(n(c1C)c1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C16H15N3O2S.ClH/c1-9-5-12(13-7-22-16(17)18-13)10(2)19(9)11-3-4-14-15(6-11)21-8-20-14;/h3-7H,8H2,1-2H3,(H2,17,18);1H
• InChIKey: MUWBLCOXDKYJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447191
• PubChem SID: 164289012
• PubChem CID: 20847951

CALCULATED PROPERTIES

• Acid pKa: 16.668516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.821324
• LogD (pH = 7.4): 2.8350224
• Log P: 2.8352
• Molar Refractivity: 96.023 cm^3
• Polarizability: 34.14804 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 3.667

Product Information

• Purity: 95%
• Salt Data: HCl