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

• ChemBase ID: 804424
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: [nH]1c(c(c(c1)N)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)[nH]cc1N
• InChI: InChI=1S/C7H10N2O2/c1-4-6(7(10)11-2)5(8)3-9-4/h3,9H,8H2,1-2H3
• InChIKey: GCJCGTKEVLZWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116539-04-9

CALCULATED PROPERTIES

• Acid pKa: 17.094454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0772421
• LogD (pH = 7.4): 1.0772423
• Log P: 1.0772423
• Molar Refractivity: 42.6922 cm^3
• Polarizability: 15.398427 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%