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73550-56-8 molecular structure
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2-azabicyclo[2.1.1]hexane-1-carboxylic acid

ChemBase ID: 289768
Molecular Formular: C6H9NO2
Molecular Mass: 127.14116
Monoisotopic Mass: 127.06332853
SMILES and InChIs

SMILES:
OC(=O)C12CC(C1)CN2
Canonical SMILES:
OC(=O)C12NCC(C1)C2
InChI:
InChI=1S/C6H9NO2/c8-5(9)6-1-4(2-6)3-7-6/h4,7H,1-3H2,(H,8,9)
InChIKey:
XEVFXAFXZZYFSX-UHFFFAOYSA-N

Cite this record

CBID:289768 http://www.chembase.cn/molecule-289768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-azabicyclo[2.1.1]hexane-1-carboxylic acid
IUPAC Traditional name
2-azabicyclo[2.1.1]hexane-1-carboxylic acid
Synonyms
2-Azabicyclo[2.1.1]hexane-1-carboxylic acid
CAS Number
73550-56-8
PubChem SID
180675299
PubChem CID
156008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD225653 Please log in.
Data Source Data ID
PubChem 156008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7423536  H Acceptors
H Donor LogD (pH = 5.5) -2.6012785 
LogD (pH = 7.4) -2.6013165  Log P -2.601238 
Molar Refractivity 30.769 cm3 Polarizability 12.410331 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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