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18806-29-6 molecular structure
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(2S)-2-amino(2H4)propanoic acid

ChemBase ID: 150514
Molecular Formular: C3H7NO2
Molecular Mass: 89.09318
Monoisotopic Mass: 89.04767847
SMILES and InChIs

SMILES:
[C@@H](C(=O)O)(C)N
Canonical SMILES:
C[C@@H](C(=O)O)N
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey:
QNAYBMKLOCPYGJ-REOHCLBHSA-N

Cite this record

CBID:150514 http://www.chembase.cn/molecule-150514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino(2H4)propanoic acid
IUPAC Traditional name
(2S)-2-amino(2H4)propanoic acid
Synonyms
L-Alanine-2,3,3,3-d4
(2S)-2-Aminopropanoic Acid-d4
(S)-(+)-Alanine-d4
(S)-2-Aminopropanoic Acid-d4
(S)-Alanine-d4
L-(+)-Alanine-d4
L-2-Aminopropanoic Acid-d4
L-2-Aminopropionic Acid-d4
L-α-Alanine-d4
L-α-Aminopropionic Acid-d4
Lactamine-d4
NSC 206315-d4
α-Alanine-d4
α-Aminopropionic Acid-d4
L-Alanine-d4
L-丙氨酸-2,3,3,3-d4
CAS Number
18806-29-6
MDL Number
MFCD00084109
PubChem SID
162244675
24872142
PubChem CID
12205373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12205373 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)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>250°C (dec.) expand Show data source
314.5 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]25/D +14.5°, c = 2 in 1 M HCl expand Show data source
Mass Shift
M+4 expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 93.04 by atom % calculation expand Show data source
Linear Formula
CD3CD(NH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 485845 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.
Toronto Research Chemicals - A481502 external link
Labelled L-alanine used to make in-vivo measurement of glucose and alanine metabolism in studies of patients with diabetes. L-Alanine is a non-essential amino acid for human development. L-Alanine is one of the 20 amino acids encoded by the genetic code

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bier, D.M. et al.: Diabetes, 26, 1005 (1977)
  • • Capaldo, B. et al.: J. Clin. Endocrinol. Metab., 71, 1220 (1977)
  • • Giacca, A. et al.: Diabetes, 47, 1763 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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