2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 16798
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1(C(Cc2c[nH]cn2)C(=O)O)c(ccc1C)C
• Canonical SMILES: OC(=O)C(n1c(C)ccc1C)Cc1c[nH]cn1
• InChI: InChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17)
• InChIKey: GCJOIMVYIJUXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: 2-(2,5-Dimethyl-pyrrol-1-yl)-3-(1H-imidazol-4-yl)-propionic acid

Database IDs

• MDL Number: MFCD02614478
• PubChem SID: 160980105
• PubChem CID: 3154321

CALCULATED PROPERTIES

• Acid pKa: 4.127344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.009808672
• LogD (pH = 7.4): -0.8581648
• Log P: 0.05350355
• Molar Refractivity: 63.5874 cm^3
• Polarizability: 24.027048 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false