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16078-71-0 molecular structure
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ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

ChemBase ID: 101890
Molecular Formular: C12H13N3O2
Molecular Mass: 231.25052
Monoisotopic Mass: 231.10077667
SMILES and InChIs

SMILES:
c1(c(cnn1c1ccccc1)C(=O)OCC)N
Canonical SMILES:
CCOC(=O)c1cnn(c1N)c1ccccc1
InChI:
InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKey:
AYJIUOZKKTUKKD-UHFFFAOYSA-N

Cite this record

CBID:101890 http://www.chembase.cn/molecule-101890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
IUPAC Traditional name
ethyl 5-amino-1-phenylpyrazole-4-carboxylate
Synonyms
Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate
3-AMINO-4-CARBETHOXY-2-PHENYLPYRAZOLE
ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
ethyl 5-amino-1-phenyl-1{H}-pyrazole-4-carboxylate
5-Amino-4-carboethoxy-1-phenyl-1H-pyrazole
5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
5-氨基-4-乙氧羰基-1-苯基吡唑
5-氨基-1-苯基-1H-吡唑-4-甲酸乙酯
CAS Number
16078-71-0
EC Number
240-224-8
MDL Number
MFCD00020731
Beilstein Number
211079
PubChem SID
24863633
162088408
PubChem CID
85270

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.329608  LogD (pH = 7.4) 2.3297129 
Log P 2.3297143  Molar Refractivity 65.1473 cm3
Polarizability 24.808382 Å3 Polar Surface Area 70.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-102°C expand Show data source
98-100 °C(lit.) expand Show data source
Partition Coefficient
1.549 expand Show data source
RTECS
UQ6392025 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 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H13N3O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209682 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 379441 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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