6-Nitrohexane-1,2,3,4,5-pentol
Basic information
- CAS
14199-83-8- Standard SMILES
O=[N+]([O-])CC(O)C(O)C(O)C(O)CO- InChIKey
HOFCJTOUEGMYBT-UHFFFAOYSA-N- Molecular formula
- C6H13NO7
- Average molar mass
- 211.17 g/mol
- Monoisotopic mass
- 211.06920175
Names & identifiers
- Preferred name
- 6-Nitrohexane-1,2,3,4,5-pentol
- IUPAC
- 6-nitrohexane-1,2,3,4,5-pentol
- English name
- 1-Deoxy-1-nitro-D-mannitol
- Molecular formula
- C6H13NO7
- Molecular weight
- 211.17
Names & synonyms
1-deoxy-1-nitrohexitol94481-72-86-nitrohexane-1,2,3,4,5-pentolEINECS 305-399-8C6H13NO7NSC25292D-Mannitol, 1-deoxy-1-nitro-DTXSID50915493EINECS 238-051-86-nitrohexane-1,2,3,4,5-pentaolNSC-25292NSC159058
Show more names
1-Deoxy-1-nitro-D-mannitol1-Nitro-1-deoxy-D-mannitol1-DEOXY-1-NITRO-D-MANNITOL 99%1-Deoxy-1-nitro-D-mannitol,99%1-Deoxy-1-nitro-D-mannitol1-DEOXY-1-NITRO-D-MANNITOL USP/EP/BP(2R,3R,4R,5R)-6-Nitrohexane-1,2,3,4,5-pentaol
AKOS024319255NSC 159058NSC-159058AI3-62628DB-042598ST50410213
Database identifiers
- CAS
14199-83-8、6027-42-5、94481-72-8- PubChem CID
- 85695
- DTXSID
DTXSID50915493- EC Number
- 305-399-8
Properties
Computed structural properties
- XLogP
- -3.1
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Melting point
- 133 °C · 133 °C
- Boiling point
- 350.84 °C · 350.84°C (rough estimate)
- Density
- 1.5172 · 1.5172 (rough estimate)
- refractive index
- 1.424 · 1.4240 (estimate)
- pka
- 8.21 · 8.21±0.58(Predicted)
- form
- Crystalline Powder
- color
- White to almost white
- 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
- SMILES
- OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[N+]([O-])=O
- UNSPSC Code
- 12352201 · 12352201
- NACRES
- 25 · NA.25
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
- HS Code
- 29400090 · 29400090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29400090
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses1-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.
Related reactions
2 records
Compound notes
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