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

• ChemBase ID: 813406
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [nH]1c(c(cc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]ccc1N
• InChI: InChI=1S/C5H6N2O2/c6-3-1-2-7-4(3)5(8)9/h1-2,7H,6H2,(H,8,9)
• InChIKey: MFBSDWRZRAMFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 3-amino-1H-pyrrole-2-carboxylic acid
• Synonyms: 3-AMINO-1H-PYRROLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 885951-53-1

CALCULATED PROPERTIES

• Acid pKa: 4.481294
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.60530543
• LogD (pH = 7.4): -2.372258
• Log P: 0.451788
• Molar Refractivity: 32.6509 cm^3
• Polarizability: 11.584121 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%