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160169-49-3 molecular structure
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(1R,2S,8aR)-1,2-dihydroxy-octahydroindolizin-3-one

ChemBase ID: 176087
Molecular Formular: C8H13NO3
Molecular Mass: 171.19372
Monoisotopic Mass: 171.08954328
SMILES and InChIs

SMILES:
C1CCCN2[C@H]1[C@H]([C@@H](C2=O)O)O
Canonical SMILES:
O[C@@H]1C(=O)N2[C@@H]([C@H]1O)CCCC2
InChI:
InChI=1S/C8H13NO3/c10-6-5-3-1-2-4-9(5)8(12)7(6)11/h5-7,10-11H,1-4H2/t5-,6-,7+/m1/s1
InChIKey:
LKCBJKFYFVBJCS-QYNIQEEDSA-N

Cite this record

CBID:176087 http://www.chembase.cn/molecule-176087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,8aR)-1,2-dihydroxy-octahydroindolizin-3-one
IUPAC Traditional name
(1R,2S,8aR)-1,2-dihydroxy-hexahydro-1H-indolizin-3-one
Synonyms
[1R-(1α,2β,8aα)]-Hexahydro-1,2-dihydroxy-3(2H)-indolizinone
3-Oxo-(-)-lentiginosine
(1R,2S,8aR)-Hexahydro-1,2-dihydroxy-3(2H)-indolizinone
CAS Number
160169-49-3
PubChem SID
164231997
PubChem CID
11286722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O870005 external link Add to cart
PubChem 11286722 external link
Data Source Data ID Price
TRC
O870005 external link Add to cart Please log in.
Data Source Data ID
PubChem 11286722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.127971  H Acceptors
H Donor LogD (pH = 5.5) -1.0799547 
LogD (pH = 7.4) -1.0799627  Log P -1.0799546 
Molar Refractivity 41.5125 cm3 Polarizability 16.539392 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Tetrahydrofuran expand Show data source
Apperance
White Solid 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 - O870005 external link
Intermediate for the synthesis of Lentiginosine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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