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86299-47-0 molecular structure
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(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetic acid

ChemBase ID: 137810
Molecular Formular: C13H19N3O5S
Molecular Mass: 329.37206
Monoisotopic Mass: 329.10454172
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)C(C)(C)O/N=C(/c1csc(n1)N)\C(=O)O
Canonical SMILES:
Nc1scc(n1)/C(=N/OC(C(=O)OC(C)(C)C)(C)C)/C(=O)O
InChI:
InChI=1S/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)
InChIKey:
FNRZBOJFRDVEOG-UHFFFAOYSA-N

Cite this record

CBID:137810 http://www.chembase.cn/molecule-137810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetic acid
2-(2-amino-1,3-thiazol-4-yl)-2-({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetic acid
IUPAC Traditional name
(2Z)-(2-amino-1,3-thiazol-4-yl)({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetic acid
(2-amino-1,3-thiazol-4-yl)({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)acetic acid
Synonyms
(αZ)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic Acid
(Z)-2-Amino-α-[[2-(1,1-dimethylethoxy)-1,1-dimethyl-2-oxoethoxy]imino]-4-thiazoleacetic Acid
(Z)-(2-Aminothiazol-4-yl)-2-(2-tert-butoxycarbonyl-2-propoxyimino)acetic Acid
(Z)-2-(2-Aminothiazol-4-yl)-2-[(1-tert-butoxycarbonyl-1-methylethoxy)imino]acetic Acid
(Z)-2-Amino-α-[1-(tert-butoxycarbonyl)-1-methylethoxyimino]-4-thiazoleacetic acid
(Z)-2-(2-Aminothiazol-4-yl)-2-(((1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl)oxy)imino)acetic acid
头孢他啶侧链酸
CAS Number
86299-47-0
MDL Number
MFCD00071569
MFCD06411064
PubChem SID
162232071
24862002
PubChem CID
6242497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6242497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4388683  H Acceptors
H Donor LogD (pH = 5.5) 0.09540669 
LogD (pH = 7.4) -1.0007026  Log P 1.3937082 
Molar Refractivity 79.4363 cm3 Polarizability 30.557917 Å3
Polar Surface Area 124.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 °C (dec.)(lit.) 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
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H19N3O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 360848 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - A630375 external link
(Z)-2-(2-Aminothiazol-4-yl)-2-[(1-tert-butoxycarbonyl-1-methylethoxy)imino]acetic acid is an intermediate used in the process for the manufacture of Ceftazidime (C244100).

REFERENCES

REFERENCES

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  • • Kline, T., et al.: Bioorg. Med. Chem., 8, 73 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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