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40662-45-1 molecular structure
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2-hydroxy-2-(2H3)methyl(2H3)propanoic acid

ChemBase ID: 170901
Molecular Formular: C4H8O3
Molecular Mass: 104.10452
Monoisotopic Mass: 104.04734412
SMILES and InChIs

SMILES:
OC(C)(C)C(=O)O
Canonical SMILES:
OC(=O)C(O)(C)C
InChI:
InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
InChIKey:
BWLBGMIXKSTLSX-UHFFFAOYSA-N

Cite this record

CBID:170901 http://www.chembase.cn/molecule-170901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-2-(2H3)methyl(2H3)propanoic acid
IUPAC Traditional name
2-hydroxy-2-(2H3)methyl(2H3)propanoic acid
Synonyms
3,3,3-Trideuterio-2-trideuteriomethyl-2-hydroxypropanoic Acid
2-Hydroxy-2-methyl-d3-propanoic-3,3,3-d3 Acid
CAS Number
40662-45-1
PubChem SID
164226811
PubChem CID
10486812

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948292 external link Add to cart
PubChem 10486812 external link
Data Source Data ID Price
TRC
H948292 external link Add to cart Please log in.
Data Source Data ID
PubChem 10486812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9484217  H Acceptors
H Donor LogD (pH = 5.5) -1.5981236 
LogD (pH = 7.4) -3.2269664  Log P -0.039063632 
Molar Refractivity 23.5531 cm3 Polarizability 9.344846 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
76-78°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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