2-[2-hydroxy-4-(methoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]acetic acid

• ChemBase ID: 259516
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: c1(c(c([nH]c1C)O)CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1CC(=O)O)O
• InChI: InChI=1S/C9H11NO5/c1-4-7(9(14)15-2)5(3-6(11)12)8(13)10-4/h10,13H,3H2,1-2H3,(H,11,12)
• InChIKey: ZAEBEGUUFLRDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00173859
• PubChem SID: 164315426
• PubChem CID: 28406093

CALCULATED PROPERTIES

• Acid pKa: 3.6746478
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1437923
• LogD (pH = 7.4): -2.6468306
• Log P: 0.6796422
• Molar Refractivity: 50.5336 cm^3
• Polarizability: 19.204721 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%