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32016-28-7 molecular structure
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benzyl 5-amino-1H-pyrazole-4-carboxylate

ChemBase ID: 302514
Molecular Formular: C11H11N3O2
Molecular Mass: 217.22394
Monoisotopic Mass: 217.08512661
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)c1cn[nH]c1N
Canonical SMILES:
O=C(c1cn[nH]c1N)OCc1ccccc1
InChI:
InChI=1S/C11H11N3O2/c12-10-9(6-13-14-10)11(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14)
InChIKey:
QBEUXDWEKIOSIL-UHFFFAOYSA-N

Cite this record

CBID:302514 http://www.chembase.cn/molecule-302514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 5-amino-1H-pyrazole-4-carboxylate
IUPAC Traditional name
benzyl 3-amino-2H-pyrazole-4-carboxylate
Synonyms
5-Aminopyrazole-4-carboxylic acid benzyl ester
Benzyl 5-amino-1H-pyrazole-4-carboxylate
苄基 5-氨基吡唑-4-羧酸酯
CAS Number
32016-28-7
MDL Number
MFCD03426023
Beilstein Number
791498

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.41782  H Acceptors
H Donor LogD (pH = 5.5) 1.9148756 
LogD (pH = 7.4) 1.8769557  Log P 1.9157449 
Molar Refractivity 60.337 cm3 Polarizability 22.306078 Å3
Polar Surface Area 81.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-123°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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