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1240479-07-5 molecular structure
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6-[(3S,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid

ChemBase ID: 163708
Molecular Formular: C12H23NO6
Molecular Mass: 277.31412
Monoisotopic Mass: 277.15253746
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C(CN(C1CO)CCCCCC(=O)O)O)O)O
Canonical SMILES:
OCC1N(CCCCCC(=O)O)CC([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17)/t8?,9?,11-,12+/m0/s1
InChIKey:
KTNVTDIFZTZBJY-CHCPCTANSA-N

Cite this record

CBID:163708 http://www.chembase.cn/molecule-163708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(3S,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
IUPAC Traditional name
6-[(3S,4R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
Synonyms
N-5-Carboxypentyl-1-deoxygalactonojirimycin
CAS Number
1240479-07-5
PubChem SID
162257843
PubChem CID
46780184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C181205 external link Add to cart
PubChem 46780184 external link
Data Source Data ID Price
TRC
C181205 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.932996  H Acceptors
H Donor LogD (pH = 5.5) -4.3429475 
LogD (pH = 7.4) -4.3677692  Log P -4.3373756 
Molar Refractivity 66.6101 cm3 Polarizability 26.771713 Å3
Polar Surface Area 121.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>120°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C181205 external link
Ligand used for the preparation of an affinity resin highly specific for glucosidase I purification. Glucosidase I is involved in the post-translational processing of N-linked glycoproteins.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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