2-(aminooxy)-N-(5-iodopyridin-2-yl)acetamide hydrochloride

• ChemBase ID: 40624
• Molecular Formular: C7H9ClIN3O2
• Molecular Mass: 329.52273
• Monoisotopic Mass: 328.94280222
• SMILES: N(C(=O)CON)c1ncc(I)cc1.Cl
• Canonical SMILES: NOCC(=O)Nc1ccc(cn1)I.Cl
• InChI: InChI=1S/C7H8IN3O2.ClH/c8-5-1-2-6(10-3-5)11-7(12)4-13-9;/h1-3H,4,9H2,(H,10,11,12);1H
• InChIKey: DXZDFUMXZPXWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)-N-(5-iodopyridin-2-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-(aminooxy)-N-(5-iodopyridin-2-yl)acetamide hydrochloride
• Synonyms: 2-(Aminooxy)-N-(5-iodo-2-pyridinyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08056662
• PubChem SID: 162045387
• PubChem CID: 18526031

CALCULATED PROPERTIES

• Acid pKa: 11.585775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85118693
• LogD (pH = 7.4): 0.85539794
• Log P: 0.8554791
• Molar Refractivity: 58.212 cm^3
• Polarizability: 21.914156 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%