1-(3-amino-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 814590
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: C(=O)(C)c1[nH]ccc1N
• Canonical SMILES: CC(=O)c1[nH]ccc1N
• InChI: InChI=1S/C6H8N2O/c1-4(9)6-5(7)2-3-8-6/h2-3,8H,7H2,1H3
• InChIKey: VGNYQMRFPFTFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-amino-1H-pyrrol-2-yl)ethanone
• Synonyms: 1-(3-amino-1H-pyrrol-2-yl)ethanone

Database IDs

• CAS Number: 63385-08-0

CALCULATED PROPERTIES

• Acid pKa: 16.70056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3518526
• LogD (pH = 7.4): 0.35185263
• Log P: 0.35185263
• Molar Refractivity: 35.7975 cm^3
• Polarizability: 12.919072 Å^3
• Polar Surface Area: 58.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%