5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 240732
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(c([nH]c1C)C(=O)OC)C)C(=O)O
• Canonical SMILES: COC(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C9H11NO4/c1-4-6(8(11)12)5(2)10-7(4)9(13)14-3/h10H,1-3H3,(H,11,12)
• InChIKey: UGNGWWQMFJZVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD22392205
• PubChem SID: 164296642
• PubChem CID: 71756618

CALCULATED PROPERTIES

• Acid pKa: 3.149842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97708976
• LogD (pH = 7.4): -2.1066666
• Log P: 1.3471737
• Molar Refractivity: 50.1667 cm^3
• Polarizability: 18.436054 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%