1-amino-3-(4-iodophenoxy)propan-2-ol

• ChemBase ID: 268795
• Molecular Formular: C9H12INO2
• Molecular Mass: 293.10155
• Monoisotopic Mass: 292.99127663
• SMILES: O(c1ccc(I)cc1)CC(O)CN
• Canonical SMILES: NCC(COc1ccc(cc1)I)O
• InChI: InChI=1S/C9H12INO2/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2
• InChIKey: JKYZIVQQARAEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-iodophenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-iodophenoxy)propan-2-ol
• Synonyms: 1-amino-3-(4-iodophenoxy)propan-2-ol

Database IDs

• MDL Number: MFCD11182824
• PubChem SID: 164324705
• PubChem CID: 43144740

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6502606
• LogD (pH = 7.4): -0.57567006
• Log P: 1.3172003
• Molar Refractivity: 59.796 cm^3
• Polarizability: 23.848728 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%