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

• ChemBase ID: 271631
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c(cc([nH]1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(cc1N)C
• InChI: InChI=1S/C7H10N2O2/c1-4-3-5(8)6(9-4)7(10)11-2/h3,9H,8H2,1-2H3
• InChIKey: RXSCMQUFCPMSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17780418
• PubChem SID: 164327541
• PubChem CID: 20692028

CALCULATED PROPERTIES

• Acid pKa: 15.70978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9972434
• LogD (pH = 7.4): 0.9972434
• Log P: 0.9972434
• Molar Refractivity: 42.5697 cm^3
• Polarizability: 15.397113 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%