ethyl 4-amino-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 804423
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: [nH]1c(c(c(c1)N)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]cc1N
• InChI: InChI=1S/C8H12N2O2/c1-3-12-8(11)7-5(2)10-4-6(7)9/h4,10H,3,9H2,1-2H3
• InChIKey: PJVUAXFCCTZDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-methyl-1H-pyrrole-3-carboxylate
• Synonyms: ETHYL 4-AMINO-2-METHYL-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 59133-28-7

CALCULATED PROPERTIES

• Acid pKa: 17.086893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4340501
• LogD (pH = 7.4): 1.4340502
• Log P: 1.4340502
• Molar Refractivity: 47.4408 cm^3
• Polarizability: 17.229244 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%