2-hydroxy-4-(2-iodoacetamido)benzoic acid

• ChemBase ID: 102536
• Molecular Formular: C9H8INO4
• Molecular Mass: 321.06859
• Monoisotopic Mass: 320.94980574
• SMILES: OC(=O)c1ccc(NC(=O)CI)cc1O
• Canonical SMILES: ICC(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-6(9(14)15)7(12)3-5/h1-3,12H,4H2,(H,11,13)(H,14,15)
• InChIKey: QEQAPQHGLVGWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(2-iodoacetamido)benzoic acid
• IUPAC Traditional name: 4-iodoacetamidosalicylic acid
• Synonyms: 4-(Iodoacetamido)-2-hydroxybenzoic acid; 4-IODOACETAMIDOSALICYLIC ACID; 4-(Iodoacetamido)salicylic acid; 4-(碘乙酰氨基)-2-羟基苯甲酸; 4-(碘乙酰氨基)水杨酸

Database IDs

• CAS Number: 4323-00-6
• MDL Number: MFCD00055757
• PubChem SID: 162088117
• PubChem CID: 78017

CALCULATED PROPERTIES

• Acid pKa: 2.8752663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41425788
• LogD (pH = 7.4): -1.327121
• Log P: 2.1605346
• Molar Refractivity: 63.2419 cm^3
• Polarizability: 23.49629 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan to brown crystalline

Safety Information

• Storage Condition: 2-8°C
• RTECS: VO4280000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02102065

Purity: ≥98%
Tan to brown crystals.