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14685-79-1 molecular structure
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(2R,3S,4R,5R)-2-chloro-3,4,5,6-tetrahydroxyhexanal

ChemBase ID: 130708
Molecular Formular: C6H11ClO5
Molecular Mass: 198.60154
Monoisotopic Mass: 198.02950113
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@@H]([C@H](C=O)Cl)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)Cl)O)O)O
InChI:
InChI=1S/C6H11ClO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1
InChIKey:
RBEGMPAFDRYYIG-SLPGGIOYSA-N

Cite this record

CBID:130708 http://www.chembase.cn/molecule-130708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-2-chloro-3,4,5,6-tetrahydroxyhexanal
IUPAC Traditional name
(2R,3S,4R,5R)-2-chloro-3,4,5,6-tetrahydroxyhexanal
Synonyms
2-CIDG
2-Chloro-2-deoxy-D-glucose
2-氯-2-脱氧-D-葡萄糖
CAS Number
14685-79-1
MDL Number
MFCD01317996
PubChem SID
24277969
162224986
PubChem CID
151933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C203 external link Add to cart Please log in.
Data Source Data ID
PubChem 151933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.744479  H Acceptors
H Donor LogD (pH = 5.5) -2.2140157 
LogD (pH = 7.4) -2.2329674  Log P -2.2137687 
Molar Refractivity 40.3966 cm3 Polarizability 16.481804 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white solid expand Show data source
Storage Condition
desiccated 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
Storage Temperature
-20°C expand Show data source
Grade
analytical standard expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C203 external link
Caution
吸湿。空气敏感。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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