2-[2-(3-aminophenyl)-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 239201
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c(ncc1)c1cc(N)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccnc1c1cccc(c1)N
• InChI: InChI=1S/C11H11N3O2/c12-9-3-1-2-8(6-9)11-13-4-5-14(11)7-10(15)16/h1-6H,7,12H2,(H,15,16)
• InChIKey: ZMCIUPRLOYUAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-aminophenyl)-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(3-aminophenyl)imidazol-1-yl]acetic acid
• Synonyms: 2-[2-(3-aminophenyl)-1H-imidazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09908296
• PubChem SID: 164295111
• PubChem CID: 61262528

CALCULATED PROPERTIES

• Acid pKa: 3.1210814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5613638
• LogD (pH = 7.4): -1.7017869
• Log P: -0.5286882
• Molar Refractivity: 69.7961 cm^3
• Polarizability: 22.743143 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.427

Product Information

• Purity: 95%