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

• ChemBase ID: 253263
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(c(n(c(c1)C)CCC(=O)O)C)c1nc(sc1)C
• Canonical SMILES: OC(=O)CCn1c(C)cc(c1C)c1csc(n1)C
• InChI: InChI=1S/C13H16N2O2S/c1-8-6-11(12-7-18-10(3)14-12)9(2)15(8)5-4-13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
• InChIKey: SJZXHUPGXHWZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040409
• PubChem SID: 164309173
• PubChem CID: 16227723

CALCULATED PROPERTIES

• Acid pKa: 4.9225035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5221508
• LogD (pH = 7.4): -0.24047095
• Log P: 2.205858
• Molar Refractivity: 71.2102 cm^3
• Polarizability: 28.08199 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.508

Product Information

• Purity: 95%