ethyl 2-[(3-iodo-5-nitropyridin-4-yl)amino]acetate

• ChemBase ID: 65606
• Molecular Formular: C9H10IN3O4
• Molecular Mass: 351.09787
• Monoisotopic Mass: 350.97160382
• SMILES: c1(cncc(c1NCC(=O)OCC)[N+](=O)[O-])I
• Canonical SMILES: CCOC(=O)CNc1c(I)cncc1[N+](=O)[O-]
• InChI: InChI=1S/C9H10IN3O4/c1-2-17-8(14)5-12-9-6(10)3-11-4-7(9)13(15)16/h3-4H,2,5H2,1H3,(H,11,12)
• InChIKey: UOAFTSDJJUMCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-iodo-5-nitropyridin-4-yl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(3-iodo-5-nitropyridin-4-yl)amino]acetate
• Synonyms: Ethyl 2-((3-iodo-5-nitropyridin-4-yl)amino)acetate

Database IDs

• MDL Number: MFCD20487063
• PubChem SID: 162031345
• PubChem CID: 71299107

CALCULATED PROPERTIES

• Acid pKa: 17.883194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7279648
• LogD (pH = 7.4): 1.7279655
• Log P: 1.7279655
• Molar Refractivity: 69.3802 cm^3
• Polarizability: 26.118813 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%