CAS No.79200-56-9,((1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	79200-56-9
Name:	((1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one
Article Data:	20

Formula:	C₆H₇NO
Molecular Weight:	109.128
Synonyms:	(1R,4S)-(-)-2-Azabicyclo[2.2.1]hept-5-en-3-one;
EINECS:	418-530-1
Density:	1.198 g/cm³
Melting Point:	94-97 °C(lit.)
Boiling Point:	319.302 °C at 760 mmHg
Flash Point:	167.131 °C
Appearance:	Off-white to beige crystals or crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22-41-43
Safety:	24-26-37/39
PSA:	29.10000
LogP:	0.38970

Synthetic route

: 157810-21-4
(1R,4S)-N-hydroxymethyl-2-azabicyclo<2.2.1>hept-5-en-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

Conditions

Conditions	Yield
With methanol; ammonium hydroxide for 13h; Ambient temperature;	51%
With ammonium hydroxide In methanol for 12h; Ambient temperature;	51%

: 49805-30-3
racemic 2-azabicyclo[2.2.1]hept-5-en-3-one

A: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

B: 134003-04-6
(1R,4S)-4-aminocyclopenten-2-ene-1-carboxylic acid

Conditions

Conditions	Yield
With (+)-γ-lactamase from Bradyrhizobium japonicum USDA 6 In aq. buffer at 45℃; for 1h; pH=8; Catalytic behavior; Temperature; pH-value; Resolution of racemate; Enzymatic reaction; enantioselective reaction;	A 49.9% B n/a
With cloned (+)-γ-lactamase at 25℃; for 1h; pH=7.5; Ring cleavage;

: 49805-30-3
racemic 2-azabicyclo[2.2.1]hept-5-en-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

Conditions

Conditions	Yield
With A. viscous (NCIM No.2451) In phosphate buffer for 21h; pH=7.5;	31.2%
With Penicillium thomi AM91 for 48h; Reagent/catalyst; Enzymatic reaction;	n/a

: 49805-30-3
2-azabicyclo[2.2.1.]hept-5-en-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

: 168960-17-6
(1R,4S)-2-(p-Methoxybenzyl)-2-azabicyclo<2.2.1>-5-hepten-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

Conditions

Conditions	Yield
With ammonium cerium(IV) nitrate In water; acetonitrile at 0℃; for 0.283333h; Yield given;

: 49805-30-3
2-azabicyclo[2.2.1.]hept-5-en-3-one

A: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

B: 130931-83-8
(1S,4R)-2-azabicyclo[2,2,1]hept-5-en-3-one

Conditions

Conditions	Yield
With brucine In methanol at 20℃; for 6h;
With Methylobacterium sp. Y1-6 at 30℃; for 24h; Overall yield = 19 %Chromat.;	A n/a B n/a
With malonamidase E2 (MAE2) In aq. phosphate buffer at 30℃; for 24h; pH=7.5; Resolution of racemate; Enzymatic reaction;	A n/a B n/a
With Cu-(R)-2,2'-dihydroxy-1,1'-binaphthalene-6,6'-dicarboxylic acid organic framework silica composite In ethanol; hexane Resolution of racemate;

: 49805-30-3
2-azabicyclo[2.2.1.]hept-5-en-3-one

A: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

B: 134003-04-6
(1R,4S)-4-aminocyclopenten-2-ene-1-carboxylic acid

Conditions

Conditions	Yield
With lactamase Enzymatic reaction;
With Bradyrhizobium japonicum USDA 6 (+)-γ-lactamase In aq. buffer at 50℃; pH=6; Enzymatic reaction; enantioselective reaction;	A n/a B n/a

: 157732-10-0
2-hydroxymethyl-2-azabicyclo<2.2.1>hept-5-en-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 43 percent / various solvent(s) / 0.5 h / Ambient temperature; immobilized lipase PS on diatomite 2: 90 percent / H2O / diisopropyl ether / 3 h / Ambient temperature; lipase PS 3: 51 percent / aq. NH3 / methanol / 12 h / Ambient temperature View Scheme
Multi-step reaction with 2 steps 2: 51 percent / Nh4OH, MeOH / 13 h / Ambient temperature View Scheme

: 183074-62-6
N-acetoxymethyl-2-azabicyclo[2.2.1]hept-5-en-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 41 percent / H2O / diisopropyl ether / 3 h / Ambient temperature; lipase PS 2: 51 percent / aq. NH3 / methanol / 12 h / Ambient temperature View Scheme

: 157732-11-1
(1R,4S)-N-acetoxymethyl-2-azabicyclo[2.2.1]hept-5-en-3-one

: 79200-56-9
(-)-2-azabicyclo[2.2.1]hept-5-en-3-one

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / H2O / diisopropyl ether / 3 h / Ambient temperature; lipase PS 2: 51 percent / aq. NH3 / methanol / 12 h / Ambient temperature View Scheme

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Specification

The 2-Azabicyclo[2.2.1]hept-5-en-3-one,(1R,4S)-, with the CAS registry number 79200-56-9, is also known as (-)-Vince lactam. It belongs to the product categories of Antiviral Agents; Chiral Building Blocks; Lactams; Organic Building Blocks; Chiral Reagents; Heterocycles; Intermediates. Its EINECS registry number is 418-530-1. This chemical's molecular formula is C₆H₇NO and molecular weight is 109.13. What's more, both its IUPAC name and systematic name are the same which is called (1R,4S)-2-Azabicyclo[2.2.1]hept-5-en-3-one. It should be stored in a cool, dry and well-ventilated place.

Physical properties about 2-Azabicyclo[2.2.1]hept-5-en-3-one,(1R,4S)- are: (1)ACD/LogP: -0.065; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): -0.07; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 21.97; (8)ACD/KOC (pH 7.4): 21.97; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 28.805 cm³; (15)Molar Volume: 91.037 cm³; (16)Polarizability: 11.419×10^-24cm³; (17)Surface Tension: 39.449 dyne/cm; (18)Density: 1.199 g/cm³; (19)Flash Point: 167.131 °C; (20)Enthalpy of Vaporization: 56.087 kJ/mol; (21)Boiling Point: 319.302 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful if swallowed and has serious damage to eyes. It may cause sensitisation by skin contact. Therefore, you should wear suitable gloves, eye/face protection and avoid contacting with skin. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1N[C@H]2\C=C/[C@@H]1C2
(2) InChI: InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m1/s1
(3) InChIKey: DDUFYKNOXPZZIW-UHNVWZDZSA-N