4-iodo-7-(2-methoxyethoxy)-1,2-benzoxazol-3-amine

• ChemBase ID: 71179
• Molecular Formular: C10H11IN2O3
• Molecular Mass: 334.11041
• Monoisotopic Mass: 333.98144022
• SMILES: Nc1noc2c1c(ccc2OCCOC)I
• Canonical SMILES: COCCOc1ccc(c2c1onc2N)I
• InChI: InChI=1S/C10H11IN2O3/c1-14-4-5-15-7-3-2-6(11)8-9(7)16-13-10(8)12/h2-3H,4-5H2,1H3,(H2,12,13)
• InChIKey: NMKZEJQSELGGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-7-(2-methoxyethoxy)-1,2-benzoxazol-3-amine
• IUPAC Traditional name: 4-iodo-7-(2-methoxyethoxy)-1,2-benzoxazol-3-amine
• Synonyms: 4-Iodo-7-(2-methoxy-ethoxy)-benzo[d]isoxazol-3-ylamine

Database IDs

• PubChem SID: 162103562
• PubChem CID: 71299861

CALCULATED PROPERTIES

• Acid pKa: 17.036007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8464599
• LogD (pH = 7.4): 1.8464979
• Log P: 1.8464984
• Molar Refractivity: 69.7108 cm^3
• Polarizability: 27.09265 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false