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22255-16-9 molecular structure
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3-azabicyclo[3.1.0]hexane-2-carboxylic acid

ChemBase ID: 44648
Molecular Formular: C6H9NO2
Molecular Mass: 127.14116
Monoisotopic Mass: 127.06332853
SMILES and InChIs

SMILES:
C12C(C1)CNC2C(=O)O
Canonical SMILES:
OC(=O)C1NCC2C1C2
InChI:
InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)
InChIKey:
JBDOTWVUXVXVDR-UHFFFAOYSA-N

Cite this record

CBID:44648 http://www.chembase.cn/molecule-44648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-azabicyclo[3.1.0]hexane-2-carboxylic acid
IUPAC Traditional name
3-azabicyclo[3.1.0]hexane-2-carboxylic acid
Synonyms
cis-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid
CAS Number
22255-16-9
27762-08-9
MDL Number
MFCD03093875
MFCD07021308
PubChem SID
162049411
PubChem CID
3779453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3779453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7819158  H Acceptors
H Donor LogD (pH = 5.5) -2.7470362 
LogD (pH = 7.4) -2.7470322  Log P -2.7469907 
Molar Refractivity 30.6043 cm3 Polarizability 12.410331 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
252 - 256 °C expand Show data source
252-256°C expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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