disodium 2-[(carbamoylmethyl)(carboxylatomethyl)amino]acetate

• ChemBase ID: 133615
• Molecular Formular: C6H8N2Na2O5
• Molecular Mass: 234.11766
• Monoisotopic Mass: 234.02285993
• SMILES: C(C(=O)N)N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)N)CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C6H10N2O5.2Na/c7-4(9)1-8(2-5(10)11)3-6(12)13;;/h1-3H2,(H2,7,9)(H,10,11)(H,12,13);;/q;2*+1/p-2
• InChIKey: UFJHJSRPIBTMAS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(carbamoylmethyl)(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: disodium 2-[(carbamoylmethyl)(carboxylatomethyl)amino]acetate
• Synonyms: ADA disodium salt; N-(2-乙酰胺基)-2-亚氨基二乙酸; N-(氨基甲酰甲基)亚氨基二乙酸; 乙酰氨基亚胺乙酸 二钠盐

Database IDs

• CAS Number: 41689-31-0
• MDL Number: MFCD00069938
• PubChem SID: 162227892; 24890403
• PubChem CID: 44119928

CALCULATED PROPERTIES

• Acid pKa: 2.308566
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.135132
• LogD (pH = 7.4): -8.659291
• Log P: -3.8947408
• Molar Refractivity: 61.7383 cm^3
• Polarizability: 15.617662 Å^3
• Polar Surface Area: 126.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 6.6 (Free acid)

Safety Information

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

Product Information

• pH Range: 6.0 - 7.2