4-acetyl-5-amino-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 238056
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c([nH]c(c1)C(=O)O)N)C(=O)C
• Canonical SMILES: CC(=O)c1cc([nH]c1N)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-3(10)4-2-5(7(11)12)9-6(4)8/h2,9H,8H2,1H3,(H,11,12)
• InChIKey: LUYIRNGNIXLSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-amino-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-5-amino-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-acetyl-5-amino-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391959
• PubChem SID: 164293966
• PubChem CID: 71756078

CALCULATED PROPERTIES

• Acid pKa: 4.4479213
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9888167
• LogD (pH = 7.4): -2.7517576
• Log P: 0.09872653
• Molar Refractivity: 42.307 cm^3
• Polarizability: 15.362499 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.158

Product Information

• Purity: 95%