4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl propanoate

• ChemBase ID: 295447
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CCC(=O)Oc1c(c(c([nH]1)C)C(=O)C)C
• Canonical SMILES: CCC(=O)Oc1[nH]c(c(c1C)C(=O)C)C
• InChI: InChI=1S/C11H15NO3/c1-5-9(14)15-11-6(2)10(8(4)13)7(3)12-11/h12H,5H2,1-4H3
• InChIKey: YODFTKDGPPLRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl propanoate
• IUPAC Traditional name: 4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl propanoate
• Synonyms: 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole; Ethyl 4-acetyl-3,5-dimethylpyrrole-2-carboxylate; 3-Acetyl-2,4-dimethyl-5-(ethoxycarbonyl)pyrrole; 3-乙酰基-2,4-二甲基-5-乙氧羰基吡咯

Database IDs

• CAS Number: 2386-26-7
• MDL Number: MFCD00022373
• PubChem SID: 180680978
• PubChem CID: 294494

CALCULATED PROPERTIES

• Acid pKa: 12.502595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.720848
• LogD (pH = 7.4): 1.720845
• Log P: 1.720848
• Molar Refractivity: 56.4231 cm^3
• Polarizability: 21.600048 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%