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138-52-3 molecular structure
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2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

ChemBase ID: 102728
Molecular Formular: C13H18O7
Molecular Mass: 286.27782
Monoisotopic Mass: 286.10525292
SMILES and InChIs

SMILES:
OCC1OC(Oc2c(CO)cccc2)C(O)C(O)C1O
Canonical SMILES:
OCC1OC(Oc2ccccc2CO)C(C(C1O)O)O
InChI:
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2
InChIKey:
NGFMICBWJRZIBI-UHFFFAOYSA-N

Cite this record

CBID:102728 http://www.chembase.cn/molecule-102728.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
IUPAC Traditional name
salicin
Synonyms
Salicoside
2-(Hydroxymethyl)phenyl-β-D-glucopyranoside
SALICIN
CAS Number
138-52-3
EC Number
205-331-6
PubChem SID
162090665
PubChem CID
5145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02102833 external link Add to cart Please log in.
Data Source Data ID
PubChem 5145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.19871  H Acceptors
H Donor LogD (pH = 5.5) -1.3657374 
LogD (pH = 7.4) -1.3657442  Log P -1.3657373 
Molar Refractivity 66.9992 cm3 Polarizability 27.106068 Å3
Polar Surface Area 119.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197-200°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
LZ5901700 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02102833 external link
Crystalline
Substrate for β-glucosidase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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