ethyl 3-amino-5-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 61881
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(cc([nH]1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(cc1N)C
• InChI: InChI=1S/C8H12N2O2/c1-3-12-8(11)7-6(9)4-5(2)10-7/h4,10H,3,9H2,1-2H3
• InChIKey: OOSMAEUAYYOGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-amino-5-methyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD11878015
• PubChem SID: 162027620
• PubChem CID: 24754830

CALCULATED PROPERTIES

• Acid pKa: 15.703833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3540514
• LogD (pH = 7.4): 1.3540514
• Log P: 1.3540514
• Molar Refractivity: 47.3183 cm^3
• Polarizability: 17.227913 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%