sodium 3-[(2-{bis[3-oxo-3-(sodiooxy)propyl]amino}ethyl)[3-oxo-3-(sodiooxy)propyl]amino]propanoate

• ChemBase ID: 136814
• Molecular Formular: C14H20N2Na4O8
• Molecular Mass: 436.27628
• Monoisotopic Mass: 436.08104273
• SMILES: C(CN(CCC(=O)O[Na])CCN(CCC(=O)O[Na])CCC(=O)O[Na])C(=O)O[Na]
• Canonical SMILES: [Na]OC(=O)CCN(CCC(=O)O[Na])CCN(CCC(=O)O[Na])CCC(=O)O[Na]
• InChI: InChI=1S/C14H24N2O8.4Na/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;;;;/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;4*+1/p-4
• InChIKey: CJVPOGPEEJPBFT-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[(2-{bis[3-oxo-3-(sodiooxy)propyl]amino}ethyl)[3-oxo-3-(sodiooxy)propyl]amino]propanoate
• IUPAC Traditional name: sodium 3-[(2-{bis[3-oxo-3-(sodiooxy)propyl]amino}ethyl)[3-oxo-3-(sodiooxy)propyl]amino]propanoate
• Synonyms: Ethylenediaminetetrapropionic acid tetrasodium salt; PAMAM Dendrimer, ethylenediamine core, Generation -0.5 solution; 乙二胺四丙酸 四钠盐; PAMAM 树枝状聚合物，乙二胺核，0.5 代 溶液

Database IDs

• CAS Number: 67874-43-5
• MDL Number: MFCD00192445
• PubChem SID: 162231082
• PubChem CID: 3255933

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.385816
• LogD (pH = 7.4): -1.52498
• Log P: 0.2732
• Molar Refractivity: 77.4328 cm^3
• Polarizability: 39.509697 Å^3
• Polar Surface Area: 111.68 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.37

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
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 20 wt. % in H2O
• Empirical Formula (Hill Notation): C14H20N2Na4O8

DETAILS

Sigma Aldrich - 412341

Other Notes
NOT to be used for testing in vivo in either humans or animals
Legal Information
Manufactured by Dendritech®, Inc.
Dendritech is a registered trademark of Dendritech, Inc.
Physical form
Contains 4 surface carboxylate groups