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41004-16-4

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Basic Information
CAS No.: 41004-16-4
Name: N-{3-[2-(acetylamino)-1H-imidazol-5-yl]propyl}-4,5-dibromo-1H-pyrrole-2-carboxamide
Article Data: 2
Molecular Structure:
Molecular Structure of 41004-16-4 (N-{3-[2-(acetylamino)-1H-imidazol-5-yl]propyl}-4,5-dibromo-1H-pyrrole-2-carboxamide)
Formula: C13H15Br2N5O2
Molecular Weight: 433.0985
Synonyms: N-Acetyl dihydrooroidin;N-[3-(2-acetamido-3H-imidazol-4-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide;
Density: 1.813 g/cm3
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Specification

The Oroidin, Dihydro, N-Acetyl is an organic compound with the formula C13H15Br2N5O2. The IUPAC name of this chemical is N-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide. With the CAS registry number 41004-16-4, it is also named as N-Acetyl dihydrooroidin.

Physical properties about Oroidin, Dihydro, N-Acetyl are: (1)ACD/LogP: 1.97; (2)#H bond acceptors: 7; (3)#H bond donors: 4; (4)#Freely Rotating Bonds: 5; (5)Polar Surface Area: 63.37 Å2; (6)Index of Refraction: 1.679; (7)Molar Refractivity: 90.23 cm3; (8)Molar Volume: 238.8 cm3; (9)Polarizability: 35.77×10-24cm3; (10)Surface Tension: 69.7 dyne/cm; (11)Density: 1.813 g/cm3.

Preparation of Oroidin, Dihydro, N-Acetyl: this chemical can be prepared by 4,5-dibromo-pyrrole-2-carboxylic 3-(2-acetylamino-1(3)H-imidazol-4-yl)-propylamide. This reaction will need reagent H2 and catalyst Pd-C. The reaction time is 15 min at ambient temperature. The yield is about 33%.

Oroidin, Dihydro, N-Acetyl can be prepared by 4,5-dibromo-pyrrole-2-carboxylic 3-(2-acetylamino-1(3)H-imidazol-4-yl)-propylamide

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ncc(n1)CCCNC(=O)c2cc(Br)c(Br)n2)C
(2)InChI: InChI=1/C13H15Br2N5O2/c1-7(21)18-13-17-6-8(19-13)3-2-4-16-12(22)10-5-9(14)11(15)20-10/h5-6,20H,2-4H2,1H3,(H,16,22)(H2,17,18,19,21)
(3)InChIKey: MMEYHQVGVOMYSW-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C13H15Br2N5O2/c1-7(21)18-13-17-6-8(19-13)3-2-4-16-12(22)10-5-9(14)11(15)20-10/h5-6,20H,2-4H2,1H3,(H,16,22)(H2,17,18,19,21)
(5)Std. InChIKey: MMEYHQVGVOMYSW-UHFFFAOYSA-N