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| CAS No.: | 49805-30-3 |
|---|---|
| Name: | 2-Azabicyclo[2.2.1]hept-5-en-3-one |
| Molecular Structure: | |
|
|
|
| Formula: | C6H7NO |
| Molecular Weight: | 109.128 |
| Synonyms: | (+/-)-2-Azabicyclo[2.2.1]hept-5-en-3-one;Vince lactam; |
| EINECS: | 421-830-3 |
| Density: | 1.198 g/cm3 |
| Melting Point: | 54-58 °C(lit.) |
| Boiling Point: | 319.3 °C at 760 mmHg |
| Flash Point: | 167.1 °C |
| Solubility: | >1000 g/L (23 °C) in water |
| Appearance: | solid |
| Hazard Symbols: |
 Xi,  Xn
|
| Risk Codes: | 36/37/38-43-22 |
| Safety: | 26-36-36/37 |
| PSA: | 29.10000 |
| LogP: | 0.38970 |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol at 0 - 5℃; for 8h; pH=4 - 5; Diels-Alder Cycloaddition; | 95% |
P-toluenesulfonyl cyanide
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| 79.3% |
P-toluenesulfonyl cyanide
cyclopenta-1,3-diene
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| With acetic acid In dichloromethane 1) 10 deg C, 3 h, 2) 20 deg C, 1 h; | 56% |
| With oxonium Yield given. Multistep reaction; |
isocyanate de chlorosulfonyle
cyclopenta-1,3-diene
A
(+/-)-6-azabicyclo[3.2.0]hept-3-en-7-one
B
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| Stage #1: isocyanate de chlorosulfonyle; cyclopenta-1,3-diene In diethyl ether at -60℃; for 2h; Stage #2: With potassium hydroxide; sodium sulfite In diethyl ether at 0℃; for 0.5h; | A 46% B n/a C n/a |
isocyanate de chlorosulfonyle
cyclopenta-1,3-diene
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| With sodium thiosulfate Yield given; | |
| In dichloromethane at 20℃; for 0.166667h; |
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| With acetic acid In dichloromethane for 1h; Ambient temperature; Yield given; | |
| With acetic acid In dichloromethane for 1h; Mechanism; Ambient temperature; |
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| With acetic acid Yield given; |
3-tosyl-2-azabicyclo [2.2.1]hepta-2,5-diene
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| With acetic acid |
benzenesulfonyl cyanide
cyclopenta-1,3-diene
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| With l-menthol ethylaluminum dichloride; water 1.) CH2Cl2, -25 deg C, 24 h, 2. ) CH2Cl2; Yield given. Multistep reaction; |
cyclopenta-1,3-diene
2-azabicyclo[2.2.1.]hept-5-en-3-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: CH2Cl2 / 2 h / Ambient temperature 2: AcOH / CH2Cl2 / 1 h / Ambient temperature View Scheme |
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The Vince Lactam is an organic compound with the formula C6H7NO. The IUPAC name of this chemical is 2-azabicyclo[2.2.1]hept-5-en-3-onato(2-). With the CAS registry number 49805-30-3, it is also named as 4-Amino-2-cyclopentene-1-carboxylic acid lactam. The product's categories are (Intermediate of Abacavir); Heterocycles; Intermediates; Fused Ring Systems; Cyanogen Chloride Derivatives; Hydrocyanic Acid Derivatives. Besides, it should be stored in a closed cool and dry place. It is used as a pharmaceutical intermediate.
Physical properties about Vince Lactam are: (1)ACD/LogP: -1.22; (2)ACD/LogD (pH 5.5): -1.22; (3)ACD/LogD (pH 7.4): -1.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.18; (7)ACD/KOC (pH 7.4): 5.18; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)Polar Surface Area: 20.31 Å2; (11)Index of Refraction: 1.545; (12)Molar Refractivity: 28.8 cm3; (13)Molar Volume: 91 cm3; (14)Polarizability: 11.41×10-24cm3; (15)Surface Tension: 39.4 dyne/cm; (16)Density: 1.198 g/cm3; (17)Flash Point: 167.1 °C; (18)Enthalpy of Vaporization: 56.09 kJ/mol; (19)Boiling Point: 319.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000342 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and may cause sensitisation by skin contact. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC2\C=C/C1C2
(2)InChI: InChI=1/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)
(3)InChIKey: DDUFYKNOXPZZIW-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)
(5)Std. InChIKey: DDUFYKNOXPZZIW-UHFFFAOYSA-N
