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

• ChemBase ID: 233750
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C9H11NO4/c1-4-6(9(13)14-3)5(2)10-7(4)8(11)12/h10H,1-3H3,(H,11,12)
• InChIKey: LEZHGGAPMRGBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50296-60-1
• MDL Number: MFCD01191977
• PubChem SID: 164289660
• PubChem CID: 142700

CALCULATED PROPERTIES

• Acid pKa: 3.473367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67008924
• LogD (pH = 7.4): -2.0359664
• Log P: 1.3471737
• Molar Refractivity: 50.1667 cm^3
• Polarizability: 18.43607 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.709

Product Information

• Purity: 95%