2-({2-[(1-carboxyethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propanoic acid

• ChemBase ID: 155317
• Molecular Formular: C12H20N2O8
• Molecular Mass: 320.2958
• Monoisotopic Mass: 320.12196561
• SMILES: CC(C(=O)O)N(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C(C(=O)O)C)CCN(C(C(=O)O)C)CC(=O)O
• InChI: InChI=1S/C12H20N2O8/c1-7(11(19)20)13(5-9(15)16)3-4-14(6-10(17)18)8(2)12(21)22/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: JZRBXYOUQYUMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1-carboxyethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propanoic acid
• IUPAC Traditional name: 2-({2-[(1-carboxyethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)propanoic acid
• Synonyms: Ethylenediamine-N,N′-diacetic-N,N′-di-α-propionic acid; 乙二胺-N,N′-二乙酸基-N,N′-二丙酸

Database IDs

• CAS Number: 38705-15-6
• MDL Number: MFCD00056711
• PubChem SID: 162249455
• PubChem CID: 4624451

CALCULATED PROPERTIES

• Acid pKa: 1.7204245
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -9.1015625
• LogD (pH = 7.4): -13.441878
• Log P: -4.0734906
• Molar Refractivity: 71.3334 cm^3
• Polarizability: 28.295616 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C12H20N2O8