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

• ChemBase ID: 283218
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: C(c1[nH]ccc1)C(=O)O
• Canonical SMILES: OC(=O)Cc1ccc[nH]1
• InChI: InChI=1S/C6H7NO2/c8-6(9)4-5-2-1-3-7-5/h1-3,7H,4H2,(H,8,9)
• InChIKey: GVUHUYQEAGMUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-2-yl)acetic acid
• IUPAC Traditional name: 1H-pyrrol-2-ylacetic acid
• Synonyms: 2-(1H-pyrrol-2-yl)acetic acid

Database IDs

• CAS Number: 79673-53-3
• MDL Number: MFCD01993666
• PubChem SID: 180668749
• PubChem CID: 4220146

CALCULATED PROPERTIES

• Acid pKa: 4.5447083
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38890868
• LogD (pH = 7.4): -2.1616046
• Log P: 0.61087936
• Molar Refractivity: 32.0019 cm^3
• Polarizability: 12.260504 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.02

Product Information

• Purity: 95%; 97%