3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid

• ChemBase ID: 103571
• Molecular Formular: C18H30N4O12
• Molecular Mass: 494.4504
• Monoisotopic Mass: 494.18602242
• SMILES: OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
• InChIKey: RAEOEMDZDMCHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid
• IUPAC Traditional name: 3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid
• Synonyms: Triethylenetetramine-N,N,N′,N′′,N′′′,N′′′-hexaacetic acid; Triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid; TTHA; TRIETHYLENETETRAMINE-N,N,N',N'',N''',N'''-HEXAACETIC ACID; 三亚乙基四胺-N,N,N′,N′′,N′′′,N′′′-六乙酸; 三亚乙基四胺-N,N,N',N'',N''',N'''-六乙酸

Database IDs

• CAS Number: 869-52-3
• EC Number: 212-790-6
• MDL Number: MFCD00004290
• Beilstein Number: 1811090
• PubChem SID: 162102846; 24900464
• PubChem CID: 70088

CALCULATED PROPERTIES

• Acid pKa: 0.86717564
• H Acceptors: 16
• H Donor: 6
• LogD (pH = 5.5): -14.069578
• LogD (pH = 7.4): -21.567343
• Log P: -7.688529
• Molar Refractivity: 110.553 cm^3
• Polarizability: 43.6201 Å^3
• Polar Surface Area: 236.76 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 232-233 °C(lit.); 232-233°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (T); 98%
• Grade: for complexometry; purum
• Ignition Residue: ≤0.1%
• Linear Formula: [-CH2N(CH2CO2H)CH2CH2N(CH2CO2H)2]2

DETAILS

MP Biomedicals - 02152165

White crystalline powder
Effective chelating agent that forms 1:1 and 1:2 ligand-to-metal chelates.

Sigma Aldrich - T7633

包装
5 g in poly bottle