2-(aminooxy)-N-(2-methoxyphenyl)acetamide hydrochloride

• ChemBase ID: 42562
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: N(C(=O)CON)c1c(OC)cccc1.Cl
• Canonical SMILES: NOCC(=O)Nc1ccccc1OC.Cl
• InChI: InChI=1S/C9H12N2O3.ClH/c1-13-8-5-3-2-4-7(8)11-9(12)6-14-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: AWCLSDFQZCGERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)-N-(2-methoxyphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-(aminooxy)-N-(2-methoxyphenyl)acetamide hydrochloride
• Synonyms: 2-(Aminooxy)-N-(2-methoxyphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD01114502
• PubChem SID: 162047325
• PubChem CID: 18526047

CALCULATED PROPERTIES

• Acid pKa: 11.613171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38805196
• LogD (pH = 7.4): 0.3920021
• Log P: 0.39207828
• Molar Refractivity: 53.1561 cm^3
• Polarizability: 19.970852 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%