5-iodo-2,4-dimethoxypyrimidine

• ChemBase ID: 19166
• Molecular Formular: C6H7IN2O2
• Molecular Mass: 266.03645
• Monoisotopic Mass: 265.95522547
• SMILES: O(C)c1nc(OC)ncc1I
• Canonical SMILES: COc1ncc(c(n1)OC)I
• InChI: InChI=1S/C6H7IN2O2/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3
• InChIKey: KNTMOGOYRYYUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,4-dimethoxypyrimidine
• IUPAC Traditional name: 5-iodo-2,4-dimethoxypyrimidine
• Synonyms: 5-Iodo-2,4-dimethoxypyrimidine; 5-Iodo-2,4-dimethoxy-pyrimi-dine; 2,4-Dimethoxy-5-iodopyrimidine; 5-Iodo-2,4-dimethoxypyrimidine; 2,4-二甲氧基-5-碘嘧啶; 5-碘-2,4-二甲氧基嘧啶

Database IDs

• CAS Number: 52522-99-3
• MDL Number: MFCD00090865
• PubChem SID: 160982473; 24896145; 24869315
• PubChem CID: 263416

CALCULATED PROPERTIES

• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9365377
• LogD (pH = 7.4): 1.9365804
• Log P: 1.9365809
• Molar Refractivity: 49.2707 cm^3
• Polarizability: 19.046965 Å^3

PROPERTIES

Physical Property

• Melting Point: 71-75 °C(lit.); 71-75°C; 71-75°C
• Absorption Wavelength: λmax 277 nm

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC); 98%
• Empirical Formula (Hill Notation): C6H7IN2O2

DETAILS

Sigma Aldrich - 457426

Packaging
2.5 g in glass bottle