-
Name
ethyl 5-amino-1H-pyrazole-3-carboxylate
- EINECS
- CAS No. 105434-90-0
- Article Data12
- CAS DataBase
- Density 1.318 g/cm3
- Solubility
- Melting Point
- Formula C6H9N3O2
- Boiling Point 391.9 °C at 760 mmHg
- Molecular Weight 155.156
- Flash Point 190.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-Amino-3-pyrazolecarboxylicacid ethyl ester;
- PSA 81.00000
- LogP 0.74980
Ethyl 5-aminopyrazole-3-carboxylate Specification
The 1H-Pyrazole-3-carboxylicacid, 5-amino-, ethyl ester is an organic compound with the formula C6H9N3O2. The systematic name of this chemical is ethyl 3-amino-1H-pyrazole-5-carboxylate. With the CAS registry number 105434-90-0, it is also named as 5-Amino-1H-pyrazole-3-carboxylic acid ethyl ester. In addition, the molecular weight is 155.15456.
The other characteristics of 1H-Pyrazole-3-carboxylicacid, 5-amino-, ethyl ester can be summarized as: (1)ACD/LogP: -0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.11; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.24; (8)ACD/KOC (pH 7.4): 15.24; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 39.41 cm3; (15)Molar Volume: 117.6 cm3; (16)Polarizability: 15.62×10-24 cm3; (17)Surface Tension: 63 dyne/cm; (18)Density: 1.318 g/cm3; (19)Flash Point: 190.8 °C; (20)Enthalpy of Vaporization: 64.16 kJ/mol; (21)Boiling Point: 391.9 °C at 760 mmHg; (22)Vapour Pressure: 2.38E-06 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)c1cc(nn1)N
2. InChI:InChI=1/C6H9N3O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H3,7,8,9)
3. InChIKey:CPQKGGOPHDHAMN-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C6H9N3O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H3,7,8,9)
5. Std. InChIKey:CPQKGGOPHDHAMN-UHFFFAOYSA-N
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