trisodium 2-[bis(carboxylatomethyl)amino]propanoate

• ChemBase ID: 157515
• Molecular Formular: C7H8NNa3O6
• Molecular Mass: 271.11083
• Monoisotopic Mass: 271.00446982
• SMILES: CC(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(C(C(=O)[O-])C)CC(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C7H11NO6.3Na/c1-4(7(13)14)8(2-5(9)10)3-6(11)12;;;/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14);;;/q;3*+1/p-3
• InChIKey: OHOTVSOGTVKXEL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 2-[bis(carboxylatomethyl)amino]propanoate
• IUPAC Traditional name: trisodium 2-[bis(carboxylatomethyl)amino]propanoate
• Synonyms: DL-Alanine-N,N-diacetic acid trisodium salt; Methyl glycine diacetic acid trisodium salt; Trisodium 2-methylnitrilotriacetate; N,N-Bis(carboxymethyl)-DL-alanine trisodium salt; 2-甲基次氮基三乙酸三钠; DL-丙氨酸-N,N-二乙酸 三钠盐; 甲基甘氨酸二乙酸 三钠盐; N,N-双(羧甲基)-DL-丙氨酸 三钠盐

Database IDs

• CAS Number: 164462-16-2
• MDL Number: MFCD08276427
• PubChem SID: 162251652
• PubChem CID: 11021984

CALCULATED PROPERTIES

• Acid pKa: 2.7798407
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -6.428343
• LogD (pH = 7.4): -10.534208
• Log P: -1.6933177
• Molar Refractivity: 75.2471 cm^3
• Polarizability: 16.680214 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥90.0%; 90.0-110.0% (NT)
• Grade: for complexometry
• Impurities: ≤10.0% water
• Empirical Formula (Hill Notation): C7H8NNa3O6

DETAILS

Sigma Aldrich - 04472

General description
biodegradable complexing agent