6-nitrohexane-1,2,3,4,5-pentol

• ChemBase ID: 103172
• Molecular Formular: C6H13NO7
• Molecular Mass: 211.16992
• Monoisotopic Mass: 211.06920176
• SMILES: OCC(O)C(O)C(O)C(O)C[N+](=O)[O-]
• Canonical SMILES: OCC(C(C(C(C[N+](=O)[O-])O)O)O)O
• InChI: InChI=1S/C6H13NO7/c8-2-4(10)6(12)5(11)3(9)1-7(13)14/h3-6,8-12H,1-2H2
• InChIKey: HOFCJTOUEGMYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitrohexane-1,2,3,4,5-pentol
• IUPAC Traditional name: 6-nitrohexane-1,2,3,4,5-pentol
• Synonyms: 1-DEOXY-1-NITRO-D-GALACTITOL; 1-Deoxy-1-nitro-D-mannitol

Database IDs

• CAS Number: 20971-06-6; 14199-83-8
• EC Number: 244-132-9; 238-051-8
• MDL Number: MFCD00024829
• PubChem SID: 24893772; 162090325
• PubChem CID: 85695

CALCULATED PROPERTIES

• Acid pKa: 5.1538157
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.6985416
• LogD (pH = 7.4): -5.3605194
• Log P: -3.1919072
• Molar Refractivity: 42.7299 cm^3
• Polarizability: 17.21664 Å^3
• Polar Surface Area: 146.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C6H13NO7

DETAILS

MP Biomedicals - 02150807

Crystalline

Sigma Aldrich - D3651

Application
1-Deoxy-1-nitro-D-mannitol (DN-Man) is use as a voltammetric, in differential pulse voltammetry (DPV), reagent for monitoring blood-brain barrier (BBB) transport.