2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid diamine hydrate

• ChemBase ID: 148951
• Molecular Formular: C10H24N4O9
• Molecular Mass: 344.31896
• Monoisotopic Mass: 344.15432837
• SMILES: C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.N.N.O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.N.N.O
• InChI: InChI=1S/C10H16N2O8.2H3N.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2*1H3;1H2
• InChIKey: WRSUMHYBOYWMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetic acid diamine hydrate
• IUPAC Traditional name: edta diamine hydrate
• Synonyms: Ethylenediaminetetraacetic acid diammonium salt hydrate; 乙二胺四乙酸 二铵盐 水合物

Database IDs

• CAS Number: 304675-80-7
• EC Number: 244-063-4
• MDL Number: MFCD00150463
• PubChem SID: 24859865; 162243121
• PubChem CID: 71311375

CALCULATED PROPERTIES

• Acid pKa: 1.486185
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -10.586659
• LogD (pH = 7.4): -14.721412
• Log P: -5.221795
• Molar Refractivity: 62.3456 cm^3
• Polarizability: 24.69443 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: HO2CCH2N(CH2CO2NH4)CH2CH2N(CH2CO2NH4)CH2CO2H·xH2O

DETAILS

Sigma Aldrich - 330507

Packaging
25, 100 g in poly bottle