2-({3-[bis(carboxymethyl)amino]propyl}(carboxymethyl)amino)acetic acid

• ChemBase ID: 152766
• Molecular Formular: C11H18N2O8
• Molecular Mass: 306.26922
• Monoisotopic Mass: 306.10631555
• SMILES: C(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
• InChIKey: DMQQXDPCRUGSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[bis(carboxymethyl)amino]propyl}(carboxymethyl)amino)acetic acid
• IUPAC Traditional name: propanoldiaminetetracetic acid
• Synonyms: Trimethylenediamine-N,N,N′,N′-tetraacetic acid; 1,3-Diaminopropane-N,N,N′,N′-tetraacetic acid; 2,2',2'',2'''-(Propane-1,3-diylbis(azanetriyl))tetraacetic acid; 1,3-丙二胺-N,N,N′,N′-四乙酸; 1,3-丙二胺四乙酸

Database IDs

• CAS Number: 1939-36-2
• EC Number: 400-400-9
• MDL Number: MFCD00210039
• Beilstein Number: 1716449
• PubChem SID: 24859915; 162246909
• PubChem CID: 80296

CALCULATED PROPERTIES

• Acid pKa: 1.8610278
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -11.128828
• LogD (pH = 7.4): -14.554052
• Log P: -6.828667
• Molar Refractivity: 67.211 cm^3
• Polarizability: 26.49273 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~250 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 22-26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (KT); 95+%
• Empirical Formula (Hill Notation): C11H18N2O8

DETAILS

Sigma Aldrich - 33267

Packaging
250 g in poly bottle