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

• ChemBase ID: 54936
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: [nH]1c(c(cc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]ccc1N
• InChI: InChI=1S/C7H10N2O2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2,8H2,1H3
• InChIKey: SPNDLEQTZLQLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-amino-1H-pyrrole-2-carboxylate; 3-AMINO-1H-PYRROLE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 252932-48-2
• MDL Number: MFCD06797655
• PubChem SID: 162059699
• PubChem CID: 2773439

CALCULATED PROPERTIES

• Acid pKa: 15.430999
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.15449
• LogD (pH = 7.4): 1.15449
• Log P: 1.15449
• Molar Refractivity: 42.1686 cm^3
• Polarizability: 15.471558 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%