4-amino-1H-pyrrole-2-carboxamide hydrochloride

• ChemBase ID: 255239
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: c1(cc(c[nH]1)N)C(=O)N.Cl
• Canonical SMILES: Nc1c[nH]c(c1)C(=O)N.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c6-3-1-4(5(7)9)8-2-3;/h1-2,8H,6H2,(H2,7,9);1H
• InChIKey: QPRBPZKCOBZJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-pyrrole-2-carboxamide hydrochloride
• IUPAC Traditional name: 4-amino-1H-pyrrole-2-carboxamide hydrochloride
• Synonyms: 4-amino-1H-pyrrole-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD09971498
• PubChem SID: 164311149
• PubChem CID: 43810556

CALCULATED PROPERTIES

• Acid pKa: 15.161131
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.0051558
• LogD (pH = 7.4): -1.0051546
• Log P: -1.0051546
• Molar Refractivity: 34.4731 cm^3
• Polarizability: 12.055125 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.229

Product Information

• Purity: 95%