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

• ChemBase ID: 147989
• Molecular Formular: C12H28N2O15
• Molecular Mass: 440.35512
• Monoisotopic Mass: 440.14896821
• SMILES: C([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)[N+](=O)[O-].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.OC[C@H]([C@@H]([C@H]([C@@H](C[N+](=O)[O-])O)O)O)O.O
• InChI: InChI=1S/2C6H13NO7.H2O/c2*8-2-4(10)6(12)5(11)3(9)1-7(13)14;/h2*3-6,8-12H,1-2H2;1H2/t2*3-,4-,5+,6+;/m11./s1
• InChIKey: HQAUHMYCAWVBKQ-LXVQBBSISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162242169; 24864193
• PubChem CID: 16212475

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: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 °C(lit.)
• Optical Rotation: [α]20/D +4.0°, c = 2 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H13NO7 · .5H2O

DETAILS

Sigma Aldrich - 387835

Packaging
250 mg in glass bottle