2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acid

• ChemBase ID: 57859
• Molecular Formular: C7H5I2NO3
• Molecular Mass: 404.92844
• Monoisotopic Mass: 404.83588903
• SMILES: c1(cn(cc(c1=O)I)CC(=O)O)I
• Canonical SMILES: OC(=O)Cn1cc(I)c(=O)c(c1)I
• InChI: InChI=1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
• InChIKey: PVBALTLWZVEAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acid
• IUPAC Traditional name: iodopyracet
• Synonyms: 2-(3,5-diiodo-4-oxopyridin-1(4H)-yl)acetic acid; 1,4-Dihydro-3,5-diiodo-4-oxo-1-pyridineacetic acid; 3,5-Diiodo-4-pyridone-1-acetic acid; (3,5-Diiodo-4-oxopyridin-1(4H)-yl)acetic acid; 3,5-Diiodo-4-oxo-1(4H)-pyridineacetic acid; 3,5-DIIODO-4-HYDROXYPYRIDINE-N-ACETIC ACID; 1,4-二氢-3,5-二碘代-4-氧代-1-吡啶乙酸; 3,5-二碘-4-吡啶酮-1-乙酸

Database IDs

• CAS Number: 101-29-1
• EC Number: 202-932-5
• MDL Number: MFCD00006185
• PubChem SID: 162062622
• PubChem CID: 9304

CALCULATED PROPERTIES

• Acid pKa: 2.5323853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7566738
• LogD (pH = 7.4): -1.4038278
• Log P: 2.1061537
• Molar Refractivity: 65.6937 cm^3
• Polarizability: 25.010939 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244°C dec.

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 99%
• Empirical Formula (Hill Notation): C7H5I2NO3