Home > Compound List > Compound details
224054-24-4 molecular structure
click picture or here to close

(2S)-2-amino-3-sulfanyl(1-13C)propanoic acid

ChemBase ID: 135668
Molecular Formular: C3H7NO2S
Molecular Mass: 122.15083484
Monoisotopic Mass: 122.02310431
SMILES and InChIs

SMILES:
C([C@@H]([13C](=O)O)N)S
Canonical SMILES:
N[C@H]([13C](=O)O)CS
InChI:
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/i3+1
InChIKey:
XUJNEKJLAYXESH-NSQKCYGPSA-N

Cite this record

CBID:135668 http://www.chembase.cn/molecule-135668.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-sulfanyl(1-13C)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-sulfanyl(1-13C)propanoic acid
Synonyms
L-Cysteine-1-13C
L-半胱氨酸-1-13C
CAS Number
224054-24-4
MDL Number
MFCD09842706
PubChem SID
162229941
PubChem CID
71309363

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
676128 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309363 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3459952  H Acceptors
H Donor LogD (pH = 5.5) -2.7920592 
LogD (pH = 7.4) -2.8006835  Log P -2.7921333 
Molar Refractivity 28.2236 cm3 Polarizability 11.415023 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
220 °C expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 122.14 by atom % calculation expand Show data source
Linear Formula
HSCH2CH(NH2)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 676128 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