methyl 4-formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 80729
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: n1(c(c(c(c1C)C=O)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1c(C)n(c(c1C=O)C)C
• InChI: InChI=1S/C10H13NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h5H,1-4H3
• InChIKey: NEDLMVCFWFSFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate
• Synonyms: Methyl 4-formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 175276-49-0
• MDL Number: MFCD00203864
• PubChem SID: 162067849
• PubChem CID: 2776538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3919079
• LogD (pH = 7.4): 1.3919079
• Log P: 1.3919079
• Molar Refractivity: 54.6222 cm^3
• Polarizability: 19.687489 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%