octasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl](2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)amino}propanamido)ethyl](2-carboxylatoethyl)amino}propanoate

• ChemBase ID: 145015
• Molecular Formular: C46H72N10Na8O20
• Molecular Mass: 1269.03704
• Monoisotopic Mass: 1268.410589
• SMILES: C(CN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])C(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C46H80N10O20.8Na/c57-35(47-13-29-51(21-5-39(61)62)22-6-40(63)64)1-17-55(18-2-36(58)48-14-30-52(23-7-41(65)66)24-8-42(67)68)33-34-56(19-3-37(59)49-15-31-53(25-9-43(69)70)26-10-44(71)72)20-4-38(60)50-16-32-54(27-11-45(73)74)28-12-46(75)76;;;;;;;;/h1-34H2,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76);;;;;;;;/q;8*+1/p-8
• InChIKey: HLBBXYHSZWSLRS-UHFFFAOYSA-F

NAMES AND DATABASE IDS

Names

• IUPAC name: octasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl](2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)amino}propanamido)ethyl](2-carboxylatoethyl)amino}propanoate
• IUPAC Traditional name: octasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl](2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)amino}propanamido)ethyl](2-carboxylatoethyl)amino}propanoate
• Synonyms: PAMAM dendrimer, ethylenediamine core, generation 0.5 solution; PAMAM 树枝状聚合物，乙二胺核，0.5 代 溶液

Database IDs

• MDL Number: MFCD00192447
• PubChem SID: 162239225; 24865806
• PubChem CID: 71311137

CALCULATED PROPERTIES

• H Acceptors: 26
• H Donor: 4
• LogD (pH = 5.5): -18.732447
• LogD (pH = 7.4): -31.295958
• Log P: -5.469722
• Molar Refractivity: 353.064 cm^3
• Polarizability: 103.24338 Å^3
• Polar Surface Area: 456.88 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false
• Acid pKa: 2.8957126

PROPERTIES

Physical Property

• Apperance: 20 wt.% in methanol
• Boiling Point: 65 °C
• Flash Point: 11 °C; 52 °F
• Density: 0.86 g/mL at 25 °C
• Refractive Index: n20/D 1.368

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 20 wt. % in methanol
• Description: sodium carboxylate surface groups
• Mol. Weight: generation 1
• Feature: core type ethylenediamine core (2-carbon core)
• No. of surface groups: 8
• Linear Formula: [NH2(CH2)2NH2]:(G=0.5);dendri PAMAM(NHCH2CH2COONa)8

DETAILS

Sigma Aldrich - 412376

Packaging
5 g in glass bottle
Legal Information
Manufactured by Dendritech®, Inc.
Dendritech is a registered trademark of Dendritech, Inc.
Physical form
Contains 8 surface carboxylate groups