2-((3-(4-Acetaminophenoxy)propyl)amino)-1,4:3,6-dianhydro-2-deoxy-L-iditol 5-nitrate HCl H2O

Base Information

• Chemical Name: 2-((3-(4-Acetaminophenoxy)propyl)amino)-1,4:3,6-dianhydro-2-deoxy-L-iditol 5-nitrate HCl H2O
• CAS No.: 81785-52-6
• Molecular Formula: C17H23 N3 O7 . Cl H
• Molecular Weight: 435.858
• DSSTox Substance ID: DTXSID101002206
• Mol file: 81785-52-6.mol

Synonyms:81785-52-6;2-((3-(4-Acetaminophenoxy)propyl)amino)-1,4:3,6-dianhydro-2-deoxy-L-iditol 5-nitrate HCl H2O;L-Iditol, 2-((3-(4-(acetylamino)phenoxy)propyl)amino)-1,4:3,6-dianhydro-2-deoxy-, 5-nitrate, hydrochloride, hydrate (2:2:1);C17H23N3O7.ClH.1/2H2O;C17-H23-N3-O7.Cl-H.1/2H2-O;DTXSID101002206;LS-77582;1,4:3,6-Dianhydro-2-deoxy-2-[(3-{4-[(1-hydroxyethylidene)amino]phenoxy}propyl)amino]-5-O-nitrohexitol--hydrogen chloride (1/1)

Chemical Property of 2-((3-(4-Acetaminophenoxy)propyl)amino)-1,4:3,6-dianhydro-2-deoxy-L-iditol 5-nitrate HCl H2O

Chemical Property:

• Vapor Pressure: 1.2E-15mmHg at 25°C
• Boiling Point: 627.3°C at 760 mmHg
• Flash Point: 333.2°C
• PSA: 127.36000
• LogP: 3.11220
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 417.1302778
• Heavy Atom Count: 28
• Complexity: 507

Purity/Quality:

2-((3-(4-ACETAMINOPHENOXY)PROPYL)AMINO)-1,4:3,6-DIANHYDRO-2-DEOXY-L-ID ITOL 5-NITRATE HCL H2O 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)OCCCNC2COC3C2OCC3O[N+](=O)[O-].Cl
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)OCCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-].Cl