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

• ChemBase ID: 42810
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(cc([nH]c1)C(=O)OC)C(=O)CC
• Canonical SMILES: CCC(=O)c1c[nH]c(c1)C(=O)OC
• InChI: InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3
• InChIKey: GMDIDIYLWBUNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840964
• PubChem SID: 162047573
• PubChem CID: 40148016

CALCULATED PROPERTIES

• Acid pKa: 9.49557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2347492
• LogD (pH = 7.4): 1.2314498
• Log P: 1.2347914
• Molar Refractivity: 47.7493 cm^3
• Polarizability: 18.081778 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%