2-({6-[bis(carboxymethyl)amino]hexyl}(carboxymethyl)amino)acetic acid

• ChemBase ID: 148415
• Molecular Formular: C14H24N2O8
• Molecular Mass: 348.34896
• Monoisotopic Mass: 348.15326574
• SMILES: C(CCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(CC(=O)O)CCCCCCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
• InChIKey: YGDVXSDNEFDTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[bis(carboxymethyl)amino]hexyl}(carboxymethyl)amino)acetic acid
• IUPAC Traditional name: ({6-[bis(carboxymethyl)amino]hexyl}(carboxymethyl)amino)acetic acid
• Synonyms: Hexamethylenedinitrilotetraacetic acid; 1,6-Diaminohexane-N,N,N′,N′-tetraacetic acid; 2-({6-[bis(carboxymethyl)amino]hexyl}(carboxymethyl)amino)acetic acid; 1,6-丙二胺四乙酸; 1,6-二氨基己烷-N,N,N′,N′-四乙酸

Database IDs

• CAS Number: 1633-00-7
• EC Number: 216-642-1
• MDL Number: MFCD00004292
• Beilstein Number: 1716834
• PubChem SID: 24853901; 162242591
• PubChem CID: 74209

CALCULATED PROPERTIES

• Acid pKa: 2.1794574
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -10.274762
• LogD (pH = 7.4): -12.774704
• Log P: -6.219213
• Molar Refractivity: 81.0576 cm^3
• Polarizability: 31.912785 Å^3
• Polar Surface Area: 155.68 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-236 °C (dec.)(lit.); 238 - 240°C
• Hydrophobicity(logP): -1.889

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 97%
• Grade: for complexometry; purum p.a.
• Linear Formula: (HO2CCH2)2N(CH2)6N(CH2CO2H)2

DETAILS

Sigma Aldrich - 232459

Packaging
1 g in glass bottle