Home > Compound List > Compound details
53795-94-1 molecular structure
click picture or here to close

2-amino(3,3,3-2H3)propanoic acid

ChemBase ID: 145234
Molecular Formular: C3H7NO2
Molecular Mass: 89.09318
Monoisotopic Mass: 89.04767847
SMILES and InChIs

SMILES:
CC(C(=O)O)N
Canonical SMILES:
CC(C(=O)O)N
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
InChIKey:
QNAYBMKLOCPYGJ-UHFFFAOYSA-N

Cite this record

CBID:145234 http://www.chembase.cn/molecule-145234.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino(3,3,3-2H3)propanoic acid
IUPAC Traditional name
2-amino(3,3,3-2H3)propanoic acid
Synonyms
DL-Alanine-3,3,3-d3
DL-丙氨酸-3,3,3-d3
CAS Number
53795-94-1
MDL Number
MFCD00084106
PubChem SID
24872439
162239443
PubChem CID
16213421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
488933 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4748974  H Acceptors
H Donor LogD (pH = 5.5) -2.840927 
LogD (pH = 7.4) -2.843974  Log P -2.840788 
Molar Refractivity 20.4973 cm3 Polarizability 8.358352 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289 °C (dec.)(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 92.09 by atom % calculation expand Show data source
Linear Formula
CD3CH(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 488933 external link
Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle