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14216-22-9 molecular structure
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(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 and InChIs

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

Cite this record

CBID:141925 http://www.chembase.cn/molecule-141925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
14216-22-9
EC Number
238-073-8
MDL Number
MFCD03789564
PubChem SID
24889427
162236158
24845417
PubChem CID
84266

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.649767  H Acceptors
H Donor LogD (pH = 5.5) -6.1581697 
LogD (pH = 7.4) -4.832906  Log P -3.0475123 
Molar Refractivity 49.5843 cm3 Polarizability 20.21558 Å3
Polar Surface Area 113.18 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear to almost clear, colorless expand Show data source
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Melting Point
136-140 °C expand Show data source
Optical Rotation
[α]/D -17.0±2.0°, c = 1% in H2O expand Show data source
[α]/D -17.0±2°, c = 1% in H2O expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
≥98.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H19NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 90928 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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