2-{[(26-azido-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl)carbamoyl]methoxy}acetic acid

• ChemBase ID: 152388
• Molecular Formular: C22H42N4O12
• Molecular Mass: 554.58848
• Monoisotopic Mass: 554.2799228
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCC(=O)O
• Canonical SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)O
• InChI: InChI=1S/C22H42N4O12/c23-26-25-2-4-31-6-8-33-10-12-35-14-16-37-18-17-36-15-13-34-11-9-32-7-5-30-3-1-24-21(27)19-38-20-22(28)29/h1-20H2,(H,24,27)(H,28,29)
• InChIKey: WWDNBBVPYDZICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(26-azido-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl)carbamoyl]methoxy}acetic acid
• IUPAC Traditional name: {[(26-azido-3,6,9,12,15,18,21,24-octaoxahexacosan-1-yl)carbamoyl]methoxy}acetic acid
• Synonyms: Azido-PEG-acid (n=8); O-(2-Azidoethyl)-O-[2-(diglycolyl-amino)ethyl]heptaethylene glycol; 叠氮-PEG-酸（聚合度为 8）; O-(2-叠氮乙基)-O-[2-(二羟乙酰基-氨基)乙基]七聚乙二醇

Database IDs

• CAS Number: 846549-37-9
• MDL Number: MFCD10001327
• PubChem SID: 24886234; 162246533
• PubChem CID: 4604454

CALCULATED PROPERTIES

• Acid pKa: 3.5111923
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): -3.8432696
• LogD (pH = 7.4): -5.23437
• Log P: -1.7483121
• Molar Refractivity: 132.8334 cm^3
• Polarizability: 51.870644 Å^3
• Polar Surface Area: 178.9 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 25
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (oligomer purity)
• Empirical Formula (Hill Notation): C22H42N4O12

DETAILS

Sigma Aldrich - 71613

Packaging
500 mg in poly tube