2-amino-3,5-diiodobenzoic acid

• ChemBase ID: 107698
• Molecular Formular: C7H5I2NO2
• Molecular Mass: 388.92904
• Monoisotopic Mass: 388.84097441
• SMILES: Nc1c(I)cc(I)cc1C(=O)O
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: RFIBDMCPIREZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-diiodobenzoic acid
• IUPAC Traditional name: 2-amino-3,5-diiodobenzoic acid
• Synonyms: 2-Amino-3,5-diiodobenzoic acid; 3,5-Diiodoanthranilic acid; 2-AMINO-3,5-DIIODOBENZOIC ACID; 3,5-Diiodoanthranilic acid; 2-Amino-3,5-diiodobenzoic acid; 2-氨基-3,5-二碘苯甲酸; 3,5-二碘邻氨基苯甲酸; 2-氨基-3,5-二碘苯甲酸

Database IDs

• CAS Number: 609-86-9
• EC Number: 210-201-7
• MDL Number: MFCD00007682
• Beilstein Number: 779429
• PubChem SID: 24857108; 162094859
• PubChem CID: 69116

CALCULATED PROPERTIES

• Acid pKa: 4.4259605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1842759
• LogD (pH = 7.4): 0.42799854
• Log P: 3.3097918
• Molar Refractivity: 64.7396 cm^3
• Polarizability: 24.705202 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-243 °C(lit.); ca 240°C dec.

Safety Information

• Storage Warning: Light Sensitive
• RTECS: CB2999300
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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: 95+%; 98+%; 99%
• Linear Formula: I2C6H2(NH2)CO2H

DETAILS

MP Biomedicals - 05204623

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 283487

Packaging
5 g in glass bottle