CAS No.198989-07-0,2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	198989-07-0
Name:	2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data:	2

Formula:	C₁₀H₁₈N₂O₂
Molecular Weight:	198.265
Synonyms:	2-(tert-Butyloxycarbonyl)-2,5-diazabicyclo[2.2.1]heptane;N-(tert-Butoxycarbonyl)-2,5-diazabicyclo[2.2.1]heptane;tert-Butyl2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;
Density:	1.105 g/cm³
Melting Point:	75-77 °C
Boiling Point:	276.372 °C at 760 mmHg
Flash Point:	120.946 °C
PSA:	41.57000
LogP:	1.23430

Synthetic route

: 2,5-diazabicyclo[2.2.1]heptane dihydrobromide

: 24424-99-5
di-tert-butyl dicarbonate

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With triethylamine In methanol at -30 - 25℃;	200 mg

: 1'-(5-(4-acetamidopyridin-2-yl)pyrimidin-2-yl)spiro-[cyclopropane-1,3'-indoline]-6'-carboxylic acid

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: tert-butyl 5-(1'-(5-(4-acetamidopyridin-2-yl)pyrimidin-2-yl)spiro[cyclopropane-1,3-indolin]-6'-ylcarbonyl)-2,5-diazabicyclo-[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With 4-methyl-morpholine; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate In N,N-dimethyl-formamide at 23℃; for 16h;	96.5%

: 5798-75-4
Ethyl 4-bromobenzoate

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: tert-butyl 5-(4-(ethoxycarbonyl)phenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 110℃; for 24h;	92%

: 407-25-0
trifluoroacetic anhydride

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: tert-butyl-2-(trifluoroacetyl)-2,5-diazabicyclo[2.2.1]heptane-5-carboxylate

Conditions

Conditions	Yield
With triethylamine at 0 - 20℃; for 2.5 - 3.5h;	87.2%

: 109-09-1
2-chloropyridine

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: tert-butyl 5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With methanesulfonato(2-dicyclohexylphosphino-2’,6’-di-i-propoxy-1,1’-biphenyl)(2’-methylamino-1,1‘-biphenyl-2-yl)palladium(II); sodium t-butanolate In 1,4-dioxane at 100℃; for 12h; Sealed tube; Inert atmosphere;	87%

: 33252-28-7
6-chloronicotinonitrile

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: tert-butyl 5-(5-cyanopyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 1.5h;	85%

: 651340-91-9
3-(5-bromo-2-pyrimidinyl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: tert-butyl 5-{2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl}-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With potassium tert-butylate; tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 60℃;	84%

: 9-ethyl-6,6-dimethyl-8-iodo-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: C31H34N4O3

Conditions

Conditions	Yield
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); sodium hexamethyldisilazane In tetrahydrofuran; 1,4-dioxane at 60℃; Inert atmosphere;	59%

: 1211527-74-0
7-chlorothiazolo[5,4-d]pyrimidin-5-amine

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: 1435954-40-7
tert-butyl 5-(5-aminothiazolo[5,4-d]pyrimidin-7-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 55℃; for 3h;	55.5%
With N-ethyl-N,N-diisopropylamine In 1,4-dioxane at 55℃; for 3h;	55.5%

: 350-46-9
4-Fluoronitrobenzene

: 198989-07-0
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

: 877212-94-7
5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
In acetonitrile at 100℃;	52%
Stage #1: 4-Fluoronitrobenzene With potassium carbonate In dimethyl sulfoxide at 20℃; for 0.5h; Stage #2: tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate In dimethyl sulfoxide at 70℃; for 5h;

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Specification

The 2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid, 1,1-dimethylethyl ester, with the CAS registry number 198989-07-0, has the systematic name tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate. Its molecular formula is C₁₀H₁₈N₂O₂ and its molecular weight is 198.26. Moreover, it's also named as N-Boc-2,5-diaza-bicyclo[2.2.1]heptane.

Physical properties about 2,5-Diazabicyclo[2.2.1]heptane-2-carboxylicacid, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.22; (4)ACD/LogD (pH 7.4): -0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.38; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 52.84 cm³; (15)Molar Volume: 179.4 cm³; (16)Polarizability: 20.94×10^-24cm³; (17)Surface Tension: 37.3 dyne/cm; (18)Density: 1.104 g/cm³; (19)Flash Point: 120.9 °C; (20)Enthalpy of Vaporization: 51.49 kJ/mol; (21)Boiling Point: 276.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00482 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CC2NCC1C2
(2)InChI: InChI=1/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
(3)InChIKey: UXAWXZDXVOYLII-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3
(5)Std. InChIKey: UXAWXZDXVOYLII-UHFFFAOYSA-N