5-carbamoyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 258759
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(cc([nH]c1)C(=O)N)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c(c1)C(=O)N
• InChI: InChI=1S/C6H6N2O3/c7-5(9)4-1-3(2-8-4)6(10)11/h1-2,8H,(H2,7,9)(H,10,11)
• InChIKey: KDLHXSJAELVZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-carbamoyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-carbamoyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11840126
• PubChem SID: 164314669
• PubChem CID: 39870766

CALCULATED PROPERTIES

• Acid pKa: 3.5511715
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4610736
• LogD (pH = 7.4): -3.8780713
• Log P: -0.51864576
• Molar Refractivity: 37.0289 cm^3
• Polarizability: 13.367953 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 344 - 346°C
• Hydrophobicity(logP): -0.219

Product Information

• Purity: 95%