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58457-32-2 molecular structure
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5-(oxiran-2-ylmethoxy)-2,3,4,9-tetrahydro-1H-carbazole

ChemBase ID: 175977
Molecular Formular: C15H17NO2
Molecular Mass: 243.30098
Monoisotopic Mass: 243.12592879
SMILES and InChIs

SMILES:
c1ccc2c(c1OCC1CO1)c1c([nH]2)CCCC1
Canonical SMILES:
C1CCc2c(C1)c1c(OCC3CO3)cccc1[nH]2
InChI:
InChI=1S/C15H17NO2/c1-2-5-12-11(4-1)15-13(16-12)6-3-7-14(15)18-9-10-8-17-10/h3,6-7,10,16H,1-2,4-5,8-9H2
InChIKey:
CVDBWNJRBIYYOX-UHFFFAOYSA-N

Cite this record

CBID:175977 http://www.chembase.cn/molecule-175977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(oxiran-2-ylmethoxy)-2,3,4,9-tetrahydro-1H-carbazole
IUPAC Traditional name
4-(oxiran-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-carbazole
Synonyms
2,3,4,9-Tetrahydro-5-(2-oxiranylmethoxy)carbazole
5-(Oxiranylmethoxy)-2,3,4,9-tetrahydrocarbazole
CAS Number
58457-32-2
PubChem SID
164231887
PubChem CID
21517044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O847055 external link Add to cart
PubChem 21517044 external link
Data Source Data ID Price
TRC
O847055 external link Add to cart Please log in.
Data Source Data ID
PubChem 21517044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.495739  H Acceptors
H Donor LogD (pH = 5.5) 2.971951 
LogD (pH = 7.4) 2.971951  Log P 2.971951 
Molar Refractivity 69.8661 cm3 Polarizability 28.18798 Å3
Polar Surface Area 37.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate 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 - O847055 external link
Intermediate used in the preparation of Vindoline analogues and Carvedilol derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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