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302964-02-9 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylic acid

ChemBase ID: 44173
Molecular Formular: C9H12N2O4S
Molecular Mass: 244.26758
Monoisotopic Mass: 244.05177787
SMILES and InChIs

SMILES:
c1(sc(nc1)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(Nc1ncc(s1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C9H12N2O4S/c1-9(2,3)15-8(14)11-7-10-4-5(16-7)6(12)13/h4H,1-3H3,(H,12,13)(H,10,11,14)
InChIKey:
QNFLEDLPOVONCN-UHFFFAOYSA-N

Cite this record

CBID:44173 http://www.chembase.cn/molecule-44173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazole-5-carboxylic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-1,3-thiazole-5-carboxylic acid
Synonyms
2-[(tert-Butoxycarbonyl)amino]-1,3-thiazole-5-carboxylic acid
2-Amino-1,3-thiazole-5-carboxylic acid, N-BOC protected
2-tert-Butoxycarbonylamino-thiazole-5-carboxylic acid
2-Boc-Aminothiazole-5-carboxylic acid
CAS Number
302964-02-9
MDL Number
MFCD06796614
PubChem SID
162048936
PubChem CID
22271442

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2040107  H Acceptors
H Donor LogD (pH = 5.5) -0.2568373 
LogD (pH = 7.4) -1.427579  Log P 2.017272 
Molar Refractivity 58.0722 cm3 Polarizability 21.784035 Å3
Polar Surface Area 88.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222 (dec) °C expand Show data source
220-222°C(dec) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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