methyl 1-methyl-4-propanoyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 42948
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(n(cc(c1)C(=O)CC)C)C(=O)OC
• Canonical SMILES: CCC(=O)c1cc(n(c1)C)C(=O)OC
• InChI: InChI=1S/C10H13NO3/c1-4-9(12)7-5-8(10(13)14-3)11(2)6-7/h5-6H,4H2,1-3H3
• InChIKey: XFRSMPAXGYJFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-4-propanoyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-methyl-4-propanoylpyrrole-2-carboxylate
• Synonyms: Methyl 1-methyl-4-propionyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD11840973
• PubChem SID: 162047711
• PubChem CID: 40148027

CALCULATED PROPERTIES

• Acid pKa: 16.29071
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4584675
• LogD (pH = 7.4): 1.4584675
• Log P: 1.4584675
• Molar Refractivity: 52.646 cm^3
• Polarizability: 19.83466 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%