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23323-37-7 molecular structure
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(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol

ChemBase ID: 149656
Molecular Formular: C14H31NO5
Molecular Mass: 293.39964
Monoisotopic Mass: 293.2202231
SMILES and InChIs

SMILES:
CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Canonical SMILES:
CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI:
InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKey:
ZRRNJJURLBXWLL-REWJHTLYSA-N

Cite this record

CBID:149656 http://www.chembase.cn/molecule-149656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
IUPAC Traditional name
(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol
Synonyms
1-Deoxy-1-(octylamino)-D-glucitol
1-(Octylamino)-1-deoxy-D-glucitol
N-Octylglucamine
1-Deoxy-1-(octylamino)-D-glucitol
(2R,3R,4R,5S)-6-(OctylaMino)hexane-1,2,3,4,5-pentaol
葡辛胺
CAS Number
23323-37-7
EC Number
245-582-9
MDL Number
MFCD00134352
PubChem SID
24863092
162243819
PubChem CID
90064

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 90064 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.649907  H Acceptors
H Donor LogD (pH = 5.5) -3.4550745 
LogD (pH = 7.4) -2.2676234  Log P -0.30214658 
Molar Refractivity 77.1133 cm3 Polarizability 31.178673 Å3
Polar Surface Area 113.18 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-124 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -15°, c = 1 in methanol 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
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H31NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 371114 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - D245500 external link
1-Deoxy-1-(octylamino)-D-glucitol is used in the preparation of Dexketoprofen Trometamol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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