1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane hydrate octahydrochloride

• ChemBase ID: 153764
• Molecular Formular: C28H64Cl8N8O
• Molecular Mass: 812.48476
• Monoisotopic Mass: 808.27113015
• SMILES: c1cc(ccc1CN1CCCNCCNCCCNCC1)CN1CCCNCCNCCCNCC1.O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
• Canonical SMILES: C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1.O.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C28H54N8.8ClH.H2O/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H;1H2
• InChIKey: GKFHDCZYJHUPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane hydrate octahydrochloride
• IUPAC Traditional name: plerixafor hydrate octahydrochloride
• Synonyms: 1,1′-[1,4-Phenylenebis(methylene)]bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride; JM3100; Plerixafor; SID791; AMD3100 octahydrochloride hydrate

Database IDs

• CAS Number: 155148-31-5(anhydrous)
• PubChem SID: 162247903; 24724394
• PubChem CID: 16078940

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -14.815253
• LogD (pH = 7.4): -9.746932
• Log P: -0.43359208
• Molar Refractivity: 155.0134 cm^3
• Polarizability: 61.66723 Å^3
• Polar Surface Area: 78.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥10 mg/mL, clear
• Apperance: solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (NMR)
• Empirical Formula (Hill Notation): C28H54N8 · 8HCl · xH2O

DETAILS

Sigma Aldrich - A5602

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
AMD3100 is a highly specific chemokine receptor CXCR4 antagonist.
Application
AMD3100 is a highly specific chemokine receptor CXCR4 antagonist. AMD3100 has been used in a study to determine the blockade of CXCR4 in oral squamous cell carcinoma and inhibition of lymph node metastases.