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CAS Number: 6994-25-8
ethyl 3-amino-1H-pyrazole-4-carboxylate

Structure

 ethyl 3-amino-1H-pyrazole-4-carboxylate
Name: ethyl 3-amino-1H-pyrazole-4-carboxylate
Synonyms:
General Information
Product Number: 6994258
CAS Registry Number: 6994-25-8
Name:
        1H-​Pyrazole-​4-​carboxylic acid, 3-​amino-​, ethyl ester
        Pyrazole-​4-​carboxylic acid, 3(or 5)​-​amino-​, ethyl ester (7CI); Pyrazole-​4-​carboxylic acid, 3-​amino-​, ethyl ester (6CI,​8CI); 3-​Amino-​1H-​pyrazole-​4-​carboxylic acid ethyl ester; 3-​Amino-​4-​(ethoxycarbonyl)​pyrazole; 3-​Amino-​4-​carbethoxypyrazole; 3-​Amino-​4-​carboethoxy-​2H-​pyrazole; Ethyl 3-​amino-​1H-​pyrazole-​4-​carboxylate; Ethyl 3-​aminopyrazol-​4-​carboxylate; Ethyl 3-​aminopyrazole-​4-​carboxylate; Ethyl 5-​amino-​1H-​pyrazole-​4-​carboxylate; Ethyl 5-​amino-​4-​pyrazolecarboxylate; Ethyl 5-​aminopyrazol-​4-​carboxylate; NSC 521580 
        Alternate CAS Registry Numbers: 1260243-04-6
        Deleted CAS Registry Numbers: 19750-​02-​8, 75263-​88-​6, 80568-​97-​4, 103259-​35-​4, 112633-​66-​6, 114562-​90-​2, 134022-​75-​6, 136873-​53-​5, 137839-​15-​7, 140706-​28-​1, 153904-​35-​9, 154324-​69-​3, 159224-​06-​3, 162286-​50-​2, 244127-​29-​5, 345633-​56-​9, 412958-​80-​6, 475115-​66-​3, 632365-​61-​8, 666845-​37-​0, 681458-​38-​8, 749216-​53-​3, 771514-​20-​6, 863330-​86-​3, 890006-​50-​5, 1048924-​81-​7, 1067939-​65-​4, 1163721-​91-​2
 
Chemical Formula: C6H9N3O2
Exact Mass: 155.07
Molecular Weight: 155.15
m/z: 155.07 (100.0%), 156.07 (7.7%)
Elemental Analysis: C, 46.45; H, 5.85; N, 27.08; O, 20.62
 
InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H3,7,8,9)
InChIKey: YPXGHKWOJXQLQU-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=C(NN=C1)N
 
Thermal Properties Value Condition Note
Melting Point 102-103 °C   (11)IC
Melting Point 102-103 °C Solv: water (7732-18-5) (12)CAS
Melting Point 102 °C Solv: isopropyl ether (108-20-3) (8)CAS
Melting Point 100-101 °C Solv: benzene (71-43-2) (13)IC
Melting Point See full text   (7)CAS

Specification

98%
References
  1. (1) AIST: Integrated Spectral Database System of Organic Compounds. (Data were obtained from the National Institute of Advanced Industrial Science and Technology (Japan))
  2. (2) BIORAD: Copyright Bio-Rad Laboratories. All Rights Reserved.
  3. (3) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
  4. (4) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  5. (5) Cabildo, Pilar; Organic Magnetic Resonance 1984, V22(9), P603-7 CAPLUS
  6. (6) Bruix, Marta; Magnetic Resonance in Chemistry 1985, V23(5), P367-74 CAPLUS
  7. (7) Deprez-Poulain, Rebecca; European Journal of Medicinal Chemistry 2011, V46(9), P3867-3876 CAPLUS
  8. (8) Toto, Patrick; Synthetic Communications 2008, V38(5), P674-683 CAPLUS
  9. (9) BIORAD: Infrared spectral data from the Bio-Rad/Sadtler IR Data Collection was obtained from Bio-Rad Laboratories, Philadelphia, PA (US). Copyright © Bio-Rad Laboratories. All Rights Reserved.
  10. (10) Gao, Yaojun; Journal of Combinatorial Chemistry 2010, V12(1), P69-74 CAPLUS
  11. (11) Finlander, Peter; Chemica Scripta 1984, V23(1), P23-8 CAPLUS
  12. (12) Druey, Jean; US 2868803 1959 CAPLUS
  13. (13) Takahashi, Masahiko; Bulletin of the Chemical Society of Japan 1977, V50(4), P957-60 CAPLUS
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