3-(1H-pyrrol-1-yl)butanoic acid

• ChemBase ID: 270364
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(C(CC(=O)O)C)cccc1
• Canonical SMILES: CC(n1cccc1)CC(=O)O
• InChI: InChI=1S/C8H11NO2/c1-7(6-8(10)11)9-4-2-3-5-9/h2-5,7H,6H2,1H3,(H,10,11)
• InChIKey: XNVBCXDROBEFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)butanoic acid
• Synonyms: 3-(1H-pyrrol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD11649541
• PubChem SID: 164326274
• PubChem CID: 12828793

CALCULATED PROPERTIES

• Acid pKa: 4.815076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64251953
• LogD (pH = 7.4): -1.130938
• Log P: 1.408377
• Molar Refractivity: 40.9163 cm^3
• Polarizability: 15.924409 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%