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138650-25-6 molecular structure
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3-aminoazetidine-3-carboxylic acid

ChemBase ID: 88532
Molecular Formular: C4H8N2O2
Molecular Mass: 116.11852
Monoisotopic Mass: 116.05857751
SMILES and InChIs

SMILES:
N1CC(C1)(N)C(=O)O
Canonical SMILES:
OC(=O)C1(N)CNC1
InChI:
InChI=1S/C4H8N2O2/c5-4(3(7)8)1-6-2-4/h6H,1-2,5H2,(H,7,8)
InChIKey:
DFSBPJSOVRGSTO-UHFFFAOYSA-N

Cite this record

CBID:88532 http://www.chembase.cn/molecule-88532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminoazetidine-3-carboxylic acid
IUPAC Traditional name
3-aminoazetidine-3-carboxylic acid
Synonyms
3-Aminoazetane-3-carboxylic acid
3-Amino-3-carboxyazetidine
3-Aminoazetidine-3-carboxylic acid
CAS Number
138650-25-6
PubChem SID
162075473
PubChem CID
15024260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 15024260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1202773  H Acceptors
H Donor LogD (pH = 5.5) -3.897831 
LogD (pH = 7.4) -3.8441582  Log P -3.8426917 
Molar Refractivity 26.4688 cm3 Polarizability 11.000733 Å3
Polar Surface Area 75.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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