2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetic acid tetrahydrate tetrahydrochloride

• ChemBase ID: 139280
• Molecular Formular: C18H44Cl4N4O12
• Molecular Mass: 650.37356
• Monoisotopic Mass: 648.17098359
• SMILES: C1CN(CCN(CCCN(CCN(C1)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.O.O.O.O.Cl.Cl.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O.O.O.O.O.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C18H32N4O8.4ClH.4H2O/c23-15(24)11-19-3-1-4-20(12-16(25)26)8-10-22(14-18(29)30)6-2-5-21(9-7-19)13-17(27)28;;;;;;;;/h1-14H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30);4*1H;4*1H2
• InChIKey: KZFAYBMEEVMFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]acetic acid tetrahydrate tetrahydrochloride
• IUPAC Traditional name: TETA tetrahydrate tetrahydrochloride
• Synonyms: 1,4,8,11-Tetraazacyclotetradecane-1,4,8,11-tetraacetic acid tetrahydrochloride hydrate; 1,4,8,11-四氮杂环十四烷-1,4,8,11-四乙酸 四盐酸盐 水合物

Database IDs

• CAS Number: 339091-75-7
• MDL Number: MFCD00192462
• Beilstein Number: 5213085
• PubChem SID: 24888762; 162233528
• PubChem CID: 56845128

CALCULATED PROPERTIES

• Acid pKa: 1.1984036
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): -10.016731
• LogD (pH = 7.4): -13.386029
• Log P: -8.263247
• Molar Refractivity: 106.1456 cm^3
• Polarizability: 41.531834 Å^3
• Polar Surface Area: 162.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~245 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C18H32N4O8 · 4HCl · xH2O

DETAILS

Sigma Aldrich - 86731

Other Notes
Complexing agent for di- and trivalent metal ions1,2,3