ethyl 4-(hydroxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 80737
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: [nH]1c(c(c(c1C)CO)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CO)C
• InChI: InChI=1S/C10H15NO3/c1-4-14-10(13)9-6(2)8(5-12)7(3)11-9/h11-12H,4-5H2,1-3H3
• InChIKey: JRGMZVGYKJMSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(hydroxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(hydroxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 4-(hydroxymethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 368869-99-2
• MDL Number: MFCD03407304
• PubChem SID: 162067857
• PubChem CID: 2776545

CALCULATED PROPERTIES

• Acid pKa: 13.479678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2790489
• LogD (pH = 7.4): 1.2790486
• Log P: 1.2790489
• Molar Refractivity: 54.475 cm^3
• Polarizability: 20.31448 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH