3-(1-methyl-1H-pyrrol-2-yl)propanoic acid

• ChemBase ID: 309680
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(c(ccc1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cccn1C
• InChI: InChI=1S/C8H11NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)
• InChIKey: XSAZQIFVNCTKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methylpyrrol-2-yl)propanoic acid
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)propanoic acid

Database IDs

• CAS Number: 67838-90-8
• MDL Number: MFCD12964785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34913617
• LogD (pH = 7.4): -1.42497
• Log P: 1.1232166
• Molar Refractivity: 41.6536 cm^3
• Polarizability: 15.845374 Å^3
• Polar Surface Area: 42.23 Å^2