methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

• ChemBase ID: 169382
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c([nH]c(c1CCC(=O)OC)C)C=O)C
• Canonical SMILES: COC(=O)CCc1c(C)[nH]c(c1C)C=O
• InChI: InChI=1S/C11H15NO3/c1-7-9(4-5-11(14)15-3)8(2)12-10(7)6-13/h6,12H,4-5H2,1-3H3
• InChIKey: ICSYWXKWNBYRGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
• Synonyms: 5-Formyl-2,4-dimethyl-pyrrole-3-propionic Acid Methyl Ester; 5-Formyl-2,4-dimethylpyrrole-3-propionic Acid Methyl Ester

Database IDs

• CAS Number: 18818-25-2
• PubChem SID: 162263514
• PubChem CID: 10536383

CALCULATED PROPERTIES

• Acid pKa: 15.247337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6268271
• LogD (pH = 7.4): 1.6268271
• Log P: 1.6268271
• Molar Refractivity: 58.1469 cm^3
• Polarizability: 21.614761 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Crystalline Solid
• Melting Point: 123-124°C

DETAILS

Toronto Research Chemicals - F700250

An important precursor for the preparation of Hemes and Porphyrins.

REFERENCES

• Davies, J.L.J.: chem. Soc. (C), 1392 (1968)