1-(4-aminophenoxy)-3-(1H-imidazol-1-yl)propan-2-ol; bis(oxalic acid)

• ChemBase ID: 24021
• Molecular Formular: C16H19N3O10
• Molecular Mass: 413.33616
• Monoisotopic Mass: 413.10704382
• SMILES: n1(CC(COc2ccc(cc2)N)O)ccnc1.C(=O)(O)C(=O)O.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.OC(Cn1cncc1)COc1ccc(cc1)N
• InChI: InChI=1S/C12H15N3O2.2C2H2O4/c13-10-1-3-12(4-2-10)17-8-11(16)7-15-6-5-14-9-15;2*3-1(4)2(5)6/h1-6,9,11,16H,7-8,13H2;2*(H,3,4)(H,5,6)
• InChIKey: VCEOBQUQCLHZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenoxy)-3-(1H-imidazol-1-yl)propan-2-ol; bis(oxalic acid)
• IUPAC Traditional name: 1-(4-aminophenoxy)-3-(imidazol-1-yl)propan-2-ol; bis(oxalic acid)
• Synonyms: 1-(4-Amino-phenoxy)-3-imidazol-1-yl-propan-2-ol dioxalate

Database IDs

• MDL Number: MFCD09997599
• PubChem SID: 160987328
• PubChem CID: 46735935

CALCULATED PROPERTIES

• Acid pKa: 13.983544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37732422
• LogD (pH = 7.4): 0.1956762
• Log P: 0.26324058
• Molar Refractivity: 65.1246 cm^3
• Polarizability: 24.624603 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false