4-amino-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 806317
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(c(cc(c1)N)C(=O)O)C
• Canonical SMILES: Cn1cc(cc1C(=O)O)N
• InChI: InChI=1S/C6H8N2O2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,7H2,1H3,(H,9,10)
• InChIKey: MUEOQEUSJMFYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-amino-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-AMINO-1-METHYL-1H-PYRROLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 45776-13-4

CALCULATED PROPERTIES

• Acid pKa: 4.1356683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.354298
• LogD (pH = 7.4): -3.0507247
• Log P: 0.025464073
• Molar Refractivity: 37.5476 cm^3
• Polarizability: 13.327855 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%