(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol

• ChemBase ID: 141925
• Molecular Formular: C8H19NO5
• Molecular Mass: 209.24016
• Monoisotopic Mass: 209.12632271
• SMILES: CCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• Canonical SMILES: CCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C8H19NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h5-14H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1
• InChIKey: IKXCHOUDIPZROZ-LXGUWJNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: (2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol
• Synonyms: (2R,3R,4R,5S)-6-(Ethylamino)hexane-1,2,3,4,5-pentaol; N-Ethyl-D-glucamine; 葡乙胺

Database IDs

• CAS Number: 14216-22-9
• EC Number: 238-073-8
• MDL Number: MFCD03789564
• PubChem SID: 24889427; 24845417; 162236158
• PubChem CID: 84266

CALCULATED PROPERTIES

• Acid pKa: 12.649767
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.1581697
• LogD (pH = 7.4): -4.832906
• Log P: -3.0475123
• Molar Refractivity: 49.5843 cm^3
• Polarizability: 20.21558 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear to almost clear, colorless; H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 136-140 °C
• Optical Rotation: [α]/D -17.0±2.0°, c = 1% in H2O; [α]/D -17.0±2°, c = 1% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (T); 95+%; 97%
• Empirical Formula (Hill Notation): C8H19NO5

DETAILS

Sigma Aldrich - 90928

Packaging
100 g in poly bottle