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

• ChemBase ID: 799191
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1c(cc(c1)N)C(=O)O
• Canonical SMILES: Nc1cc([nH]c1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,6H2,(H,8,9)
• InChIKey: APTHSBLGVMYQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-amino-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-amino-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 155815-95-5

CALCULATED PROPERTIES

• Acid pKa: 4.3482823
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3777179
• LogD (pH = 7.4): -3.125542
• Log P: -0.198212
• Molar Refractivity: 32.6509 cm^3
• Polarizability: 11.583884 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%