Basic information
- CAS
16078-71-0- Standard SMILES
CCOC(=O)c1cnn(-c2ccccc2)c1N- InChIKey
AYJIUOZKKTUKKD-UHFFFAOYSA-N- Molecular formula
- C12H13N3O2
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.10077667
Names & identifiers
- Preferred name
- Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
- IUPAC
- ethyl 5-amino-1-phenylpyrazole-4-carboxylate
- English name
- 5-Amino-4-carbethoxy-1-phenylpyrazole
- Molecular formula
- C12H13N3O2
- Molecular weight
- 231.25
Names & synonyms
16078-71-0Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl esterEINECS 240-224-8DTXSID5073406NSC 75788NSC 221275RefChem:595651DTXCID9035173240-224-85-Amino-4-Carbethoxy-1-Phenylpyrazoleethyl 5-amino-1-phenylpyrazole-4-carboxylate
Show more names
AKOS 231-01AKOS B000506AKOS NCG-0076BUTTPARK 19\09-73AKOS BBS-000029405-AMno-4-carbethoxy-1-phenylpyrazole5-amino-4-carboethoxy-1-phenylyrazole
3-Amino-4-carbethoxy-2-phenylpyrazoleMFCD00020731Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl esterNSC-75788NSC-2212755-Amino-4-ethoxycarbonyl-1-phenylpyrazoleEthyl 3-amino-2-phenylpyrazole-4-carboxylate
Database identifiers
- CAS
16078-71-0- PubChem CID
- 85270
- DTXSID
DTXSID5073406- ChEMBL
CHEMBL1418139- UNII
- TA5PP5LH2V
- EC Number
- 240-224-8
- Nikkaji
- J286.806G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 266
Physicochemical properties
- Melting point
- 98 · 98-100 °C (lit.)
- Boiling point
- 373.33 °C · 373.33°C (rough estimate)
- Density
- 1.1818 · 1.1818 (rough estimate)
- refractive index
- 1.529 · 1.5290 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- 25 mg/mL, · methanol: soluble25mg/mL, clear, colorless
- form
- powder to crystal
- pka
- 0.55 · 0.55±0.10(Predicted)
- color
- White to Light yellow to Light orange
- BRN
- 211079 · 211079
- 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
- SMILES
- N1(C2=CC=CC=C2)C(N)=C(C(OCC)=O)C=N1
- CAS DataBase Reference
- 16078 · 16078-71-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 PP5LH2V · TA5PP5LH2V
- NIST Chemistry Reference
- 3 · Ethyl 3-amino-2-phenylpyrazole-4-carboxylate(16078-71-0)
- EPA Substance Registry System
- 1 H-Pyrazole-4-carboxylic · 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester (16078-71-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-37/39-36/37/39
- WGK Germany
- 3 · 3
- RTECS
- 6392025 · UQ6392025
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UQ6392025
- hs_code
- 29331990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 5-amino-1-phenyl-4-pyrazolecarboxylate may be used as internal standard for the GC-MS determination of etomidate [ethyl-1-(1-phenylethyl)-1H-imidazole-5-carboxylate] in mouse brain tissue.
General DescriptionEthyl 5-amino-1-phenyl-4-pyrazolecarboxylate is a heterocyclic building block.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers74 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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南京爱珂医药科技有限公司025-58395930 · [email protected]
杭州东帆化学有限公司86-0571-85151182
菏泽博纳医药科技有限公司15865805009 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
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武汉凯威斯科技有限公司027-67849912 · [email protected]
南京凯莫森医药科技有限公司18114022054; 18114022054
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上海源叶生物科技有限公司13636370518 · [email protected]
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常州合晶化工有限公司85528066 13775048983 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
泰安市嘉叶生物科技有限公司15318151873;13127280945 · [email protected]
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上海相辉医药科技有限公司[email protected]
上海珂臻医药科技有限公司021-021-021-31663258 13795219287 · [email protected]
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杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Related reactions
10 records
Compound notes
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