(2S,3R,4R,5S)-6-nitrohexane-1,2,3,4,5-pentol hydrate

• ChemBase ID: 295718
• Molecular Formular: C6H15NO8
• Molecular Mass: 229.1852
• Monoisotopic Mass: 229.07976645
• SMILES: C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)[N+](=O)[O-].O
• Canonical SMILES: OC[C@@H]([C@H]([C@@H]([C@H](C[N+](=O)[O-])O)O)O)O.O
• InChI: InChI=1S/C6H13NO7.H2O/c8-2-4(10)6(12)5(11)3(9)1-7(13)14;/h3-6,8-12H,1-2H2;1H2/t3-,4-,5+,6+;/m0./s1
• InChIKey: OHFQXMNDKUHFDU-SIQASLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-6-nitrohexane-1,2,3,4,5-pentol hydrate
• IUPAC Traditional name: (2S,3R,4R,5S)-6-nitrohexane-1,2,3,4,5-pentol hydrate
• Synonyms: 1-Deoxy-1-nitro-L-iditol hemihydrate; 1-脱氧-1-硝基-L-艾杜糖醇半水合物

Database IDs

• CAS Number: 105499-37-4
• MDL Number: MFCD00191972
• PubChem SID: 180681249
• PubChem CID: 73995060

CALCULATED PROPERTIES

• Acid pKa: 5.522394
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.4721112
• LogD (pH = 7.4): -5.0298657
• Log P: -3.1826072
• Molar Refractivity: 41.7257 cm^3
• Polarizability: 17.21664 Å^3
• Polar Surface Area: 144.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%