-
Name
5-tert-butyl 1-ethyl 3-amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate
- EINECS
- CAS No. 1053656-67-9
- Density 1.37g/cm3
- Solubility
- Melting Point
- Formula C13H22N4O4
- Boiling Point 412 °C at 760 mmHg
- Molecular Weight 298.34
- Flash Point 203 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylic acid 5-tert-butyl 1-ethyl ester
- PSA 97.46000
- LogP 0.97790
5-tert-Butyl 1-ethyl 3-amino-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazole-1,5-dicarboxylate Specification
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
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