6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate

• ChemBase ID: 132274
• Molecular Formular: C6H8N2O8
• Molecular Mass: 236.13632
• Monoisotopic Mass: 236.02806523
• SMILES: C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OC1COC2C1OCC2O[N+](=O)[O-]
• InChI: InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2
• InChIKey: MOYKHGMNXAOIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate
• IUPAC Traditional name: cardis
• Synonyms: ISDN; Isosorbide dinitrate

Database IDs

• CAS Number: 87-33-2
• MDL Number: MFCD00868238
• PubChem SID: 162226551; 24895946
• PubChem CID: 3780

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.4432914
• LogD (pH = 7.4): 0.4432914
• Log P: 0.4432914
• Molar Refractivity: 44.7714 cm^3
• Polarizability: 17.58034 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: organic solvents: soluble (alcohol, acetone and ether)
• Apperance: white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2907
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 5-22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2907 4.1/PG 2

Product Information

• Contains: ~60% lactose

DETAILS

Sigma Aldrich - I1759

Biochem/physiol Actions
Nitric oxide (NO) donor and nitrovasodilator. Induces stimulation of corpus mucin biosynthesis in vivo. Used to study the role of nitric oxide in the control of cell growth.