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65872-41-5 molecular structure
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2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid

ChemBase ID: 146650
Molecular Formular: C6H7N3O3S
Molecular Mass: 201.20308
Monoisotopic Mass: 201.0208121
SMILES and InChIs

SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)O
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)O
InChI:
InChI=1S/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)
InChIKey:
NLARCUDOUOQRPB-UHFFFAOYSA-N

Cite this record

CBID:146650 http://www.chembase.cn/molecule-146650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid
IUPAC Traditional name
(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetic acid
(2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetic acid
Synonyms
2-Amino-α-(methoxyimino)-4-thiazoleacetic acid, predominantly syn
2-(2-Amino-4-thiazolyl)-(Z)-2-methoxyiminoacetic Acid
Thiazoximic Acid
syn-2-(2-Aminothiazol-4-yl)-2-methoxyiminoacetic Acid
syn-Thiazoximic Acid
2-Amino-α-(methoxyimino)-4-thiazoleacetic Acid
2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid
2-(2-AMinothiazol-4-yl)-2-(MethoxyiMino)acetic acid
2-甲氧氨基-2-(2-氨基噻唑)-4-乙酸,主要为顺式
CAS Number
65872-41-5
EC Number
265-957-0
MDL Number
MFCD00010416
PubChem SID
24856932
162240843
PubChem CID
5486924

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7195702  H Acceptors
H Donor LogD (pH = 5.5) -1.9326149 
LogD (pH = 7.4) -2.7207625  Log P -0.67329943 
Molar Refractivity 45.5698 cm3 Polarizability 16.95046 Å3
Polar Surface Area 97.8 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
Off-White Solid expand Show data source
Melting Point
180-183°C (dec.) expand Show data source
192 - 194°C expand Show data source
192 °C (dec.)(lit.) expand Show data source
Hydrophobicity(logP)
-0.133 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H7N3O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 280143 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - A611965 external link
Intermediate in the preparation of Cephem compounds.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nukaga, M., et al.: J. Biol. Chem., 279, 9344 (2004)
  • • Kumar, S., et al.: Biochem., 43, 2664 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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