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Name |
5-tert-Butyl 1-ethyl 3-amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate |
EINECS | N/A |
CAS No. | 1053656-67-9 | Density | 1.37g/cm3 |
PSA | 97.46000 | LogP | 0.97790 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H22N4O4 | Boiling Point | 412 °C at 760 mmHg |
Molecular Weight | 298.34 | Flash Point | 203 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl 1-ethyl ester |
The 5-tert-Butyl 1-ethyl 3-amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate, with CAS registry number 1053656-67-9, belongs to the following product category: Chiral Chemicals. It has the systematic name of O5-tert-butyl O1-ethyl 3-amino-3a,4,6,6a-tetrahydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate. And the chemical formula of this chemical is C13H22N4O4.
Physical properties of 5-tert-Butyl 1-ethyl 3-amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 8; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 97.46 Å2; (6)Index of Refraction: 1.601; (7)Molar Refractivity: 74.51 cm3; (8)Molar Volume: 217.4 cm3; (9)Polarizability: 29.53×10-24cm3; (10)Surface Tension: 49.3 dyne/cm; (11)Enthalpy of Vaporization: 66.46 kJ/mol; (12)Vapour Pressure: 5.35E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CC2C(\N)=N/N(C(=O)OCC)C2C1
(2)InChI: InChI=1/C13H22N4O4/c1-5-20-12(19)17-9-7-16(6-8(9)10(14)15-17)11(18)21-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,15)
(3)InChIKey: QPGYUAXVMWLYLW-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C13H22N4O4/c1-5-20-12(19)17-9-7-16(6-8(9)10(14)15-17)11(18)21-13(2,3)4/h8-9H,5-7H2,1-4H3,(H2,14,15)
(5)Std. InChIKey: QPGYUAXVMWLYLW-UHFFFAOYSA-N