1-(4-aminophenoxy)-3-(1H-imidazol-1-yl)propan-2-ol

• ChemBase ID: 18012
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1cn(cc1)CC(COc1ccc(N)cc1)O
• Canonical SMILES: OC(Cn1cncc1)COc1ccc(cc1)N
• InChI: InChI=1S/C12H15N3O2/c13-10-1-3-12(4-2-10)17-8-11(16)7-15-6-5-14-9-15/h1-6,9,11,16H,7-8,13H2
• InChIKey: IPNAHQWRBPXANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878668-47-4
• MDL Number: MFCD07788866
• PubChem SID: 160981319
• PubChem CID: 6488209

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false