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CAS No.: | 3395-35-5 |
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Name: | 3,4-DEHYDRO-DL-PROLINE |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C5H7NO2 |
Molecular Weight: | 113.116 |
Synonyms: | 1H-Pyrrole-2-carboxylicacid, 2,5-dihydro-, (?à)-;3-Pyrroline-2-carboxylic acid, DL- (8CI);3,4-Dehydro-DL-proline;3,4-Didehydroproline;4-Pyrroline-2-carboxylicacid, DL-;DL-3,4-Dehydroproline;NSC 49883;Proline, 3,4-didehydro-; |
EINECS: | 222-243-3 |
Density: | 1.252 g/cm3 |
Melting Point: | 245 °C (dec.)(lit.) |
Boiling Point: | 279.3 °C at 760 mmHg |
Flash Point: | 122.7 °C |
Risk Codes: | 22-24/25 |
Safety: | 22-24/25 |
PSA: | 49.33000 |
LogP: | -0.07220 |
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The CAS register number of 2,5-dihydro-1H-pyrrole-2-carboxylic acid is 3395-35-5. It also can be called as (1)-2,3-Dihydro-1H-pyrrole-2-carboxylic acid and the systematic name about this chemical is 2,5-dihydro-1H-pyrrole-2-carboxylic acid. The molecular formula about this chemical is C5H7NO2 and the molecular weight is 113.11. It belongs to the following product categories which include Carboxylic Acids; Pyrroles & Indoles; Carboxylic Acids; Pyrroles & Indoles and so on.
Physical properties about 2,5-dihydro-1H-pyrrole-2-carboxylic acid are: (1)ACD/LogP: 0.10; (2)ACD/LogD (pH 5.5): -2.4; (3)ACD/LogD (pH 7.4): -2.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.521; (13)Molar Refractivity: 27.5 cm3; (14)Molar Volume: 90.2 cm3; (15)Polarizability: 10.9x10-24cm3; (16)Surface Tension: 47.1 dyne/cm; (17)Density: 1.252 g/cm3; (18)Flash Point: 122.7 °C; (19)Enthalpy of Vaporization: 57 kJ/mol; (20)Boiling Point: 279.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00108 mmHg at 25 °C.
Preparation: this chemical can be prepared by pyrrole-2-carboxylic acid. This reaction will need reagent of H3PO2, HI and solvent of acetic acid. The reaction temperature of -5 - 20 °C. The yield is about 76%.
Uses of 2,5-dihydro-1H-pyrrole-2-carboxylic acid: it can be used to produce Boc-3,4-dehydro-DL-prolin with carbonic acid di-tert-butyl ester. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is toxic in contact with skin. It is also toxic if swallowed.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1\C=C/CN1
(2)InChI: InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
(3)InChIKey: OMGHIGVFLOPEHJ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
(5)Std. InChIKey: OMGHIGVFLOPEHJ-UHFFFAOYSA-N