methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 86322
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: [nH]1c(c(c(c1C)C(=O)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)[nH]c(c1C(=O)C)C
• InChI: InChI=1S/C10H13NO3/c1-5-8(7(3)12)9(6(2)11-5)10(13)14-4/h11H,1-4H3
• InChIKey: UXCLCGWWOLCBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
• Synonyms: methyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175205-90-0
• MDL Number: MFCD00203871
• PubChem SID: 162073438
• PubChem CID: 2742168

CALCULATED PROPERTIES

• Acid pKa: 11.43646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0133766
• LogD (pH = 7.4): 1.013342
• Log P: 1.0133771
• Molar Refractivity: 53.5443 cm^3
• Polarizability: 19.76472 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%