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22110-53-8 molecular structure
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(3R,5S,7s)-1-isocyanoadamantane

ChemBase ID: 136401
Molecular Formular: C11H15N
Molecular Mass: 161.2435
Monoisotopic Mass: 161.12044949
SMILES and InChIs

SMILES:
[C-]#[N+][C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
Canonical SMILES:
[C-]#[N+][C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI:
InChI=1S/C11H15N/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2/t8-,9+,10-,11-
InChIKey:
RPRJRJNIFAYHRF-BIBSGERRSA-N

Cite this record

CBID:136401 http://www.chembase.cn/molecule-136401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S,7s)-1-isocyanoadamantane
IUPAC Traditional name
(3R,5S,7s)-1-isocyanoadamantane
Synonyms
1-Adamantyl isocyanide
CAS Number
22110-53-8
MDL Number
MFCD02258889
PubChem SID
162230671
PubChem CID
140885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
CBR00517 external link Add to cart Please log in.
Data Source Data ID
PubChem 140885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.121885  H Acceptors
H Donor LogD (pH = 5.5) 0.13299741 
LogD (pH = 7.4) 0.13299741  Log P 0.13299741 
Molar Refractivity 57.1284 cm3 Polarizability 19.141056 Å3
Polar Surface Area 4.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C11H15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00517 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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