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210174-73-5 molecular structure
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(2S,3S,4R,5S)-2-methylpiperidine-3,4,5-triol hydrochloride

ChemBase ID: 87846
Molecular Formular: C6H14ClNO3
Molecular Mass: 183.63326
Monoisotopic Mass: 183.06622099
SMILES and InChIs

SMILES:
N1[C@H]([C@@H]([C@@H]([C@H](C1)O)O)O)C.Cl
Canonical SMILES:
O[C@H]1CN[C@H]([C@@H]([C@@H]1O)O)C.Cl
InChI:
InChI=1S/C6H13NO3.ClH/c1-3-5(9)6(10)4(8)2-7-3;/h3-10H,2H2,1H3;1H/t3-,4-,5-,6+;/m0./s1
InChIKey:
SHSBWMUIVLOMIL-VKYWDCQCSA-N

Cite this record

CBID:87846 http://www.chembase.cn/molecule-87846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S)-2-methylpiperidine-3,4,5-triol hydrochloride
IUPAC Traditional name
(2S,3S,4R,5S)-2-methylpiperidine-3,4,5-triol hydrochloride
Synonyms
Deoxyfuconojirimycin hydrochloride
(2S,3R,4S,5R)-2-Methylpiperidine-3,4,5-triol hydrochloride
(2S,3R,4S,5R)-2-Methyl-3,4,5-trihydroxypiperidine hydrochloride
CAS Number
210174-73-5
MDL Number
MFCD00269961
PubChem SID
162074886
PubChem CID
71299527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR3600T external link Add to cart Please log in.
Data Source Data ID
PubChem 71299527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.933748  H Acceptors
H Donor LogD (pH = 5.5) -4.7157183 
LogD (pH = 7.4) -3.081536  Log P -1.8388332 
Molar Refractivity 35.0307 cm3 Polarizability 14.5027485 Å3
Polar Surface Area 72.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
155-157°C expand Show data source
Storage Warning
Irritant/Hygroscopic/Store under Argon expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR3600T external link
A powerful & specific inhibitor of several a-L-fucosidases.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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