2-(2,5-dimethyl-1H-pyrrol-1-yl)acetic acid

• ChemBase ID: 260171
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(c(ccc1C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)ccc1C
• InChI: InChI=1S/C8H11NO2/c1-6-3-4-7(2)9(6)5-8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
• InChIKey: ZLPZIWWWXMHLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)acetic acid
• IUPAC Traditional name: (2,5-dimethylpyrrol-1-yl)acetic acid
• Synonyms: (2,5-dimethyl-1H-pyrrol-1-yl)acetic acid; 2-(2,5-dimethyl-1H-pyrrol-1-yl)acetic acid

Database IDs

• CAS Number: 109960-17-0
• MDL Number: MFCD02302081
• PubChem SID: 164316081
• PubChem CID: 14836145

CALCULATED PROPERTIES

• Acid pKa: 4.617277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21870412
• LogD (pH = 7.4): -1.5579518
• Log P: 1.153912
• Molar Refractivity: 42.0975 cm^3
• Polarizability: 15.772497 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%