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1655-55-6

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Basic Information
CAS No.: 1655-55-6
Name: N-(2,4-DINITROPHENYL)-L-PROLINE
Article Data: 14
Molecular Structure:
Molecular Structure of 1655-55-6 (N-(2,4-DINITROPHENYL)-L-PROLINE)
Formula: C11H11N3O6
Molecular Weight: 281.225
Synonyms: 1-(2,4-Dinitrophenyl)-l-proline;
EINECS: 216-743-0
Density: 1.563 g/cm3
Melting Point: 140 °C
Boiling Point: 531 °C at 760 mmHg
Flash Point: 275 °C
PSA: 132.18000
LogP: 2.66780
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Specification

The L-Proline,1-(2,4-dinitrophenyl)-, with the CAS registry number of 1655-55-6, is also known as 1-(2,4-Dinitrophenyl)-l-proline. It belongs to the product categories of Pharmacetical; Amino Acids; Amino Acids (N-Protected); Biochemistry; DNP-Amino Acids. Its EINECS registry number is 216-743-0. Its molecular formula is C11H11N3O6 and molecular weight is 281.22. What's more, its IUPAC name is (2S)-1-(2,4-Dinitrophenyl)pyrrolidine-2-carboxylic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the L-Proline,1-(2,4-dinitrophenyl)- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.68; (4)ACD/LogD (pH 7.4): -0.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 121.18 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 65.65 cm3; (15)Molar Volume: 179.8 cm3; (16)Surface Tension: 78.2 dyne/cm; (17)Density: 1.563 g/cm3; (18)Flash Point: 275 °C; (19)Enthalpy of Vaporization: 84.89 kJ/mol; (20)Boiling Point: 531 °C at 760 mmHg; (21)Vapour Pressure: 4.17E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc(c(cc1)N2[C@H](C(=O)O)CCC2)[N+]([O-])=O
(2) InChI: InChI=1/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)/t9-/m0/s1
(3) InChIKey: MVZXUWLTGGBNHL-VIFPVBQEBK