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65243-09-6 molecular structure
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methyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate

ChemBase ID: 160105
Molecular Formular: C7H9N3O3S
Molecular Mass: 215.22966
Monoisotopic Mass: 215.03646216
SMILES and InChIs

SMILES:
c1(scc(n1)/C(=N/OC)/C(=O)OC)N
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)OC
InChI:
InChI=1S/C7H9N3O3S/c1-12-6(11)5(10-13-2)4-3-14-7(8)9-4/h3H,1-2H3,(H2,8,9)/b10-5-
InChIKey:
MJAIDGPTIFCPGD-YHYXMXQVSA-N

Cite this record

CBID:160105 http://www.chembase.cn/molecule-160105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate
IUPAC Traditional name
methyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate
Synonyms
2-(2-Amino-4-thiazolyl)-(Z)-2-methoxyiminoacetic Acid Methyl Ester
Thiazoximic Acid Methyl Ester
syn-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid Methyl Ester
syn-Thiazoximic Acid Methyl Ester
2-Amino-α-(methoxyimino)-4-thiazoleacetic Acid Methyl Ester
CAS Number
65243-09-6
PubChem SID
162254240
PubChem CID
9567950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611975 external link Add to cart
PubChem 9567950 external link
Data Source Data ID Price
TRC
A611975 external link Add to cart Please log in.
Data Source Data ID
PubChem 9567950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.301647  H Acceptors
H Donor LogD (pH = 5.5) 1.1540054 
LogD (pH = 7.4) 1.1570832  Log P 1.1571225 
Molar Refractivity 50.3389 cm3 Polarizability 18.983568 Å3
Polar Surface Area 86.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid 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 - A611975 external link
Intermediate in the preparation of Cephem compounds.

REFERENCES

REFERENCES

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  • • Nishimura, T., et al.: J. Antibio., 45, 485 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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