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

• ChemBase ID: 57603
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: c1[nH]c(cn1)CC(n1cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(n1cccc1)Cc1cnc[nH]1
• InChI: InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)
• InChIKey: XTGWWGRMXKSWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3H-imidazol-4-yl)-2-(pyrrol-1-yl)propanoic acid
• Synonyms: 3-(1H-Imidazol-5-yl)-2-(1H-pyrrol-1-yl)-propanoic acid; 3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

Database IDs

• CAS Number: 954584-13-5
• MDL Number: MFCD12827474
• PubChem SID: 162062366
• PubChem CID: 16793980

CALCULATED PROPERTIES

• Acid pKa: 3.9424553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27841935
• LogD (pH = 7.4): -0.9979929
• Log P: -0.2470188
• Molar Refractivity: 53.8537 cm^3
• Polarizability: 20.5126 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