2-[(2-iodophenyl)formamido]acetic acid

• ChemBase ID: 109771
• Molecular Formular: C9H8INO3
• Molecular Mass: 305.06919
• Monoisotopic Mass: 304.95489112
• SMILES: OC(=O)CNC(=O)c1ccccc1I
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1I
• InChI: InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: CORFWQGVBFFZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-iodophenyl)formamido]acetic acid
• IUPAC Traditional name: glycine, N-(2-iodobenzoyl)-
• Synonyms: o-IODOHIPPURIC ACID; N-(2-Iodobenzoyl)glycine; 2-Iodohippuric acid; 2-[(2-iodophenyl)formamido]acetic acid; 邻碘马尿酸; 2-碘马尿酸

Database IDs

• CAS Number: 147-58-0
• EC Number: 205-693-5
• MDL Number: MFCD00002694
• Beilstein Number: 1877943
• PubChem SID: 162095198; 24846738
• PubChem CID: 8614

CALCULATED PROPERTIES

• Acid pKa: 2.6524317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3116403
• LogD (pH = 7.4): -2.049468
• Log P: 1.45449
• Molar Refractivity: 59.4802 cm^3
• Polarizability: 22.766256 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172 °C(lit.); 174 - 176°C
• Hydrophobicity(logP): 0.928

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: IC6H4CONHCH2CO2H

DETAILS

MP Biomedicals - 05212520

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 106577

Packaging
10 g in glass bottle