CAS No.132414-81-4,TERT-BUTYL HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	132414-81-4
Name:	TERT-BUTYL HEXAHYDROPYRROLO[3,4-B]PYRROLE-5(1H)-CARBOXYLATE
Article Data:	5

Formula:	C₁₁H₂₀N₂O₂
Molecular Weight:	212.292
Synonyms:	Hexahydropyrrolo[3,4-b]pyrrole-5-carboxylicacid tert-butyl ester;tert-Butyl 2,7-diazabicyclo[3.3.0]octane-7-carboxylate;
Density:	1.076g/cm³
Boiling Point:	295.397 °C at 760 mmHg
Flash Point:	132.451 °C
Hazard Symbols:	N
Risk Codes:	50/53-50
Safety:	60-61
PSA:	41.57000
LogP:	1.48190

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Specification

The Hexahydropyrrolo[3,4-b]pyrrole-5-carboxylic acid tert-butyl ester with the CAS number 132414-81-4 is also called Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylicacid, hexahydro-, 1,1-dimethylethyl ester. The IUPAC name is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate. Its molecular formula is C₁₁H₂₀N₂O₂.

The properties of the chemical are: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 41.57 Å²; (11)Index of Refraction: 1.494; (12)Molar Refractivity: 57.452 cm³; (13)Molar Volume: 197.228 cm³; (14)Polarizability: 22.776×10^-24cm³; (15)Surface Tension: 36.224 dyne/cm; (16)Enthalpy of Vaporization: 53.51 kJ/mol; (17)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CC2CCNC2C1
(2)InChI: InChI=1/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-12-9(8)7-13/h8-9,12H,4-7H2,1-3H3
(3)InChIKey: NYGXZCRPVBPJTA-UHFFFAOYAD