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1185104-90-8 molecular structure
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(1r,3R,5S,7r)-1-azido-3,5-bis(2H3)methyladamantane

ChemBase ID: 161015
Molecular Formular: C12H19N3
Molecular Mass: 205.29936
Monoisotopic Mass: 205.15789762
SMILES and InChIs

SMILES:
C1[C@@H]2C[C@@]3(C[C@]1(C[C@@](C3)(C2)N=[N+]=[N-])C)C
Canonical SMILES:
[N-]=[N+]=N[C@]12C[C@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
InChI:
InChI=1S/C12H19N3/c1-10-3-9-4-11(2,6-10)8-12(5-9,7-10)14-15-13/h9H,3-8H2,1-2H3/t9-,10+,11-,12-
InChIKey:
YRFQAPSVRBSXEB-CDECOKDKSA-N

Cite this record

CBID:161015 http://www.chembase.cn/molecule-161015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,3R,5S,7r)-1-azido-3,5-bis(2H3)methyladamantane
IUPAC Traditional name
(1r,3R,5S,7r)-1-azido-3,5-bis(2H3)methyladamantane
Synonyms
1-azido-3,5-dimethyltricyclo[3.3.1.13,7]decane
1-Azido-3,5-dimethyladamantane-d6
CAS Number
1185104-90-8
PubChem SID
162255150
PubChem CID
71313584

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A844887 external link Add to cart
PubChem 71313584 external link
Data Source Data ID Price
TRC
A844887 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8792224  LogD (pH = 7.4) 2.8792224 
Log P 2.993268  Molar Refractivity 59.1208 cm3
Polarizability 22.900131 Å3 Polar Surface Area 29.43 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
Apperance
Colourless Liquid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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