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

• ChemBase ID: 13448
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1ncn(c1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cncc1
• InChI: InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)
• InChIKey: QAFBDRSXXHEXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: imidazoleacetic acid; imidazol-1-ylacetic acid
• Synonyms: 2-(1H-imidazol-1-yl)acetic acid; 1H-imidazol-1-ylacetic acid; Imidazol-1-yl-essigsaeure; 1H-Imidazole-1-acetic Acid; Imidazole-1-acetic Acid; Imidazol-1-yl-acetic acid; Imidazol-1-yl acetic acid

Database IDs

• CAS Number: 22884-10-2
• MDL Number: MFCD01721800
• PubChem SID: 160976755
• PubChem CID: 656129

CALCULATED PROPERTIES

• Acid pKa: 3.4908051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2797275
• LogD (pH = 7.4): -1.9524004
• Log P: -1.2594637
• Molar Refractivity: 29.9941 cm^3
• Polarizability: 11.428899 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-White Solid
• Melting Point: >257°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - I385600

An impurity arising in the synthesis of zoledronic acid (Z623500).