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

• ChemBase ID: 57604
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1(cccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cccc1
• InChI: InChI=1S/C6H7NO2/c8-6(9)5-7-3-1-2-4-7/h1-4H,5H2,(H,8,9)
• InChIKey: CHRZYRWWZQCZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19167-98-7
• MDL Number: MFCD00955795
• PubChem SID: 162062367
• PubChem CID: 242027

CALCULATED PROPERTIES

• Acid pKa: 4.3720226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40266544
• LogD (pH = 7.4): -2.1546214
• Log P: 0.7547893
• Molar Refractivity: 31.7981 cm^3
• Polarizability: 12.261371 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Partition Coefficient: 0.736
• Hydrophobicity(logP): 0.596

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%