4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 244748
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(c[nH]c1C)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1c[nH]c(c1C(=O)O)C
• InChI: InChI=1S/C8H10N2O3/c1-4-7(8(12)13)6(3-9-4)10-5(2)11/h3,9H,1-2H3,(H,10,11)(H,12,13)
• InChIKey: TVORFSVQAWZXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-acetamido-2-methyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD22741240
• PubChem SID: 164300658
• PubChem CID: 71757577

CALCULATED PROPERTIES

• Acid pKa: 3.5797138
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1169369
• LogD (pH = 7.4): -2.5520282
• Log P: 0.79798454
• Molar Refractivity: 48.0857 cm^3
• Polarizability: 17.109615 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.71

Product Information

• Purity: 95%