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130432-36-9 molecular structure
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2,2-dimethyl-3-(nitrooxy)propanoic acid

ChemBase ID: 289267
Molecular Formular: C5H9NO5
Molecular Mass: 163.12866
Monoisotopic Mass: 163.04807239
SMILES and InChIs

SMILES:
CC(C)(CO[N+](=O)[O-])C(=O)O
Canonical SMILES:
[O-][N+](=O)OCC(C(=O)O)(C)C
InChI:
InChI=1S/C5H9NO5/c1-5(2,4(7)8)3-11-6(9)10/h3H2,1-2H3,(H,7,8)
InChIKey:
AOADQMBSEJVBHG-UHFFFAOYSA-N

Cite this record

CBID:289267 http://www.chembase.cn/molecule-289267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-3-(nitrooxy)propanoic acid
IUPAC Traditional name
2,2-dimethyl-3-(nitrooxy)propanoic acid
Synonyms
2,2-Dimethyl-3-(nitrooxy)propanoic acid
CAS Number
130432-36-9
MDL Number
MFCD21604060
PubChem SID
180674798
PubChem CID
10313259

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10313259 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8005595  H Acceptors
H Donor LogD (pH = 5.5) -0.7077211 
LogD (pH = 7.4) -2.2681913  Log P 0.9939342 
Molar Refractivity 33.8106 cm3 Polarizability 13.356601 Å3
Polar Surface Area 89.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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