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74514-75-3 molecular structure
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(2S)-3-[(2-cyanoethyl)sulfanyl]-2-acetamidopropanoic acid

ChemBase ID: 159214
Molecular Formular: C8H12N2O3S
Molecular Mass: 216.25748
Monoisotopic Mass: 216.05686325
SMILES and InChIs

SMILES:
C(SC[C@@H](NC(=O)C)C(=O)O)CC#N
Canonical SMILES:
CC(=O)N[C@@H](C(=O)O)CSCCC#N
InChI:
InChI=1S/C8H12N2O3S/c1-6(11)10-7(8(12)13)5-14-4-2-3-9/h7H,2,4-5H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKey:
VDKVYEUEJCNDHM-SSDOTTSWSA-N

Cite this record

CBID:159214 http://www.chembase.cn/molecule-159214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(2-cyanoethyl)sulfanyl]-2-acetamidopropanoic acid
IUPAC Traditional name
(2S)-3-[(2-cyanoethyl)sulfanyl]-2-acetamidopropanoic acid
Synonyms
N-Acetyl-S-(2-cyanoethyl)cysteine
S-(2-Cyanoethyl)mercapturic Acid
N-Acetyl-S-(2-cyanoethyl)-L-cysteine
CAS Number
74514-75-3
PubChem SID
162253349
PubChem CID
29970737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A172088 external link Add to cart
PubChem 29970737 external link
Data Source Data ID Price
TRC
A172088 external link Add to cart Please log in.
Data Source Data ID
PubChem 29970737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5762691  H Acceptors
H Donor LogD (pH = 5.5) -3.4832425 
LogD (pH = 7.4) -4.1631  Log P -0.6551366 
Molar Refractivity 52.1309 cm3 Polarizability 20.215033 Å3
Polar Surface Area 90.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
115-118°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A172088 external link
A metabolite of Acrylonitrile (AN) and acrylamide (AM). Are commonly used in the synthesis of plastics and polymers.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • van Bladeren, P., et al.: Drug Metab. Dispos., 9, 246 (1981)
  • • Guengerich, F., et al.: Chem. Res. Toxicol., 4, 168 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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