Home > Compound List > Compound details
56-41-7 molecular structure
click picture or here to close

(2S)-2-amino(1,2,3-12C3)propanoic acid

ChemBase ID: 137886
Molecular Formular: C3H7NO2
Molecular Mass: 89.06108
Monoisotopic Mass: 89.04767847
SMILES and InChIs

SMILES:
[12CH3][12C@@H]([12C](=O)O)N
Canonical SMILES:
[12CH3][12C@@H]([12C](=O)O)N
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1+0,2+0,3+0
InChIKey:
QNAYBMKLOCPYGJ-BWIFZRRMSA-N

Cite this record

CBID:137886 http://www.chembase.cn/molecule-137886.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino(1,2,3-12C3)propanoic acid
IUPAC Traditional name
(2S)-2-amino(1,2,3-12C3)propanoic acid
Synonyms
L-Alanine-12C3
CAS Number
56-41-7
EC Number
200-273-8
MDL Number
MFCD00198168
Beilstein Number
1720248
PubChem SID
162232147
24872786
PubChem CID
16213584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492876 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213584 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
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
depleted expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Isotopic Purity
99.9 atom % 12C expand Show data source
Description
13C-depleted expand Show data source
Mol. Weight
mol wt 89.06 by atom % calculation expand Show data source
Linear Formula
12CH312CH(NH2)12CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492876 external link
Packaging
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