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

• ChemBase ID: 254607
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: c1(n(cc(c1)N)C)C(=O)N.Cl
• Canonical SMILES: Nc1cn(c(c1)C(=O)N)C.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c1-9-3-4(7)2-5(9)6(8)10;/h2-3H,7H2,1H3,(H2,8,10);1H
• InChIKey: LJGGXAODUURXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863324
• PubChem SID: 164310517
• PubChem CID: 43810482

CALCULATED PROPERTIES

• Acid pKa: 15.207904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7814795
• LogD (pH = 7.4): -0.7814785
• Log P: -0.7814785
• Molar Refractivity: 39.3698 cm^3
• Polarizability: 13.804674 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.662

Product Information

• Purity: 95%