2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-1-yl]acetic acid

• ChemBase ID: 253311
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(c(n(c(c1)C)CC(=O)O)C)c1nc(sc1)C
• Canonical SMILES: OC(=O)Cn1c(C)cc(c1C)c1csc(n1)C
• InChI: InChI=1S/C12H14N2O2S/c1-7-4-10(11-6-17-9(3)13-11)8(2)14(7)5-12(15)16/h4,6H,5H2,1-3H3,(H,15,16)
• InChIKey: RVEMYAWTHFWWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-1-yl]acetic acid
• IUPAC Traditional name: [2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetic acid
• Synonyms: [2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09040440
• PubChem SID: 164309221
• PubChem CID: 16227749

CALCULATED PROPERTIES

• Acid pKa: 4.7955294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1799535
• LogD (pH = 7.4): -0.593963
• Log P: 1.9688451
• Molar Refractivity: 66.5108 cm^3
• Polarizability: 26.243362 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%