methyl 2-amino-1H-pyrrole-3-carboxylate

• ChemBase ID: 804422
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(c(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cc[nH]c1N
• InChI: InChI=1S/C6H8N2O2/c1-10-6(9)4-2-3-8-5(4)7/h2-3,8H,7H2,1H3
• InChIKey: DDLLTLKMEWJNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-1H-pyrrole-3-carboxylate
• Synonyms: METHYL 2-AMINO-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 898803-80-0

CALCULATED PROPERTIES

• Acid pKa: 13.902793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9669684
• LogD (pH = 7.4): 0.96697176
• Log P: 0.96697193
• Molar Refractivity: 36.7958 cm^3
• Polarizability: 13.647106 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%