2-methyl-2-(1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 57602
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(cccc1)C(C)(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cccc1)(C)C
• InChI: InChI=1S/C8H11NO2/c1-8(2,7(10)11)9-5-3-4-6-9/h3-6H,1-2H3,(H,10,11)
• InChIKey: YKXUKPUNCLSXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(pyrrol-1-yl)propanoic acid
• Synonyms: 2-Methyl-2-(1H-pyrrol-1-yl)propanoic acid

Database IDs

• CAS Number: 1185320-31-3
• MDL Number: MFCD12827467
• PubChem SID: 162062365
• PubChem CID: 45791183

CALCULATED PROPERTIES

• Acid pKa: 4.45269
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6731396
• LogD (pH = 7.4): -1.0905164
• Log P: 1.7563194
• Molar Refractivity: 41.0053 cm^3
• Polarizability: 15.92346 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false