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

• ChemBase ID: 21782
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1(C(C(=O)O)C)cccc1
• Canonical SMILES: CC(n1cccc1)C(=O)O
• InChI: InChI=1S/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)
• InChIKey: MTHRJNLVFAQKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63751-72-4
• MDL Number: MFCD03768220
• PubChem SID: 160985089
• PubChem CID: 4442771

CALCULATED PROPERTIES

• Acid pKa: 4.42179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21204045
• LogD (pH = 7.4): -1.5475558
• Log P: 1.3235536
• Molar Refractivity: 36.292 cm^3
• Polarizability: 14.090704 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%