1-amino-1H-pyrrole-2-carboxamide

• ChemBase ID: 64832
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1(cccc1C(=O)N)N
• Canonical SMILES: NC(=O)c1cccn1N
• InChI: InChI=1S/C5H7N3O/c6-5(9)4-2-1-3-8(4)7/h1-3H,7H2,(H2,6,9)
• InChIKey: WXHLTDFUEACLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 1-aminopyrrole-2-carboxamide
• Synonyms: 1-Amino-1H-pyrrole-2-carboxamide

Database IDs

• CAS Number: 159326-69-9
• MDL Number: MFCD11053506
• PubChem SID: 162030571
• PubChem CID: 10419180

CALCULATED PROPERTIES

• Acid pKa: 14.725852
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49192196
• LogD (pH = 7.4): -0.49182883
• Log P: -0.49182767
• Molar Refractivity: 35.6675 cm^3
• Polarizability: 12.046161 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 97%