2-({4-[bis(carboxymethyl)amino]phenyl}(carboxymethyl)amino)acetic acid

• ChemBase ID: 301994
• Molecular Formular: C14H16N2O8
• Molecular Mass: 340.28544
• Monoisotopic Mass: 340.09066548
• SMILES: c1cc(ccc1N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1ccc(cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• InChIKey: IDQJPXPEIIEMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[bis(carboxymethyl)amino]phenyl}(carboxymethyl)amino)acetic acid
• IUPAC Traditional name: ({4-[bis(carboxymethyl)amino]phenyl}(carboxymethyl)amino)acetic acid
• Synonyms: N,N,N',N'-1,4-Phenylenediaminetetraacetic acid; N,N,N',N'-1,4-苯二胺四乙酸

Database IDs

• CAS Number: 1099-02-1
• MDL Number: MFCD00051477
• Beilstein Number: 2823470

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.4891648
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -5.393951
• LogD (pH = 7.4): -12.133086
• Log P: 0.101266764
• Molar Refractivity: 79.2536 cm^3
• Polarizability: 29.75012 Å^3
• Polar Surface Area: 155.68 Å^2

PROPERTIES

Physical Property

• Melting Point: ca 185°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%