3-[bis(carboxymethyl)amino]propanoic acid

• ChemBase ID: 158432
• Molecular Formular: C7H11NO6
• Molecular Mass: 205.16534
• Monoisotopic Mass: 205.05863708
• SMILES: C(CN(CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: UWRBFYBQPCJRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(carboxymethyl)amino]propanoic acid
• IUPAC Traditional name: 3-[bis(carboxymethyl)amino]propanoic acid
• Synonyms: N,N-Bis(carboxymethyl)-β-alanine; N-(2-Carboxyethyl)iminodiacetic acid; N,N-双(羧甲基)-β-丙氨酸; N-(2-羧乙基)亚氨基二乙酸

Database IDs

• CAS Number: 6245-75-6
• EC Number: 228-360-6
• MDL Number: MFCD00059634
• Beilstein Number: 1712227
• PubChem SID: 162252568
• PubChem CID: 535795

CALCULATED PROPERTIES

• Acid pKa: 2.2650793
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -7.8972387
• LogD (pH = 7.4): -10.685705
• Log P: -4.007707
• Molar Refractivity: 42.9413 cm^3
• Polarizability: 17.036066 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~195 °C (dec.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (T)
• Grade: for complexometry
• Empirical Formula (Hill Notation): C7H11NO6

DETAILS

Sigma Aldrich - 92577

Application
Complexing agent, showing superior biological degradation than EDTA
General description
Visit our Titration Center to learn more.
Other Notes
Analog of NTA as complexing agent