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453548-59-9

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Basic Information
CAS No.: 453548-59-9
Name: Ethanone, 1-imidazo[1,2-a]pyrimidin-3-yl- (9CI)
Article Data: 4
Molecular Structure:
Molecular Structure of 453548-59-9 (Ethanone, 1-imidazo[1,2-a]pyrimidin-3-yl- (9CI))
Formula: C8H7N3O
Molecular Weight: 161.163
Synonyms: Ethanone, 1-imidazo[1,2-a]pyrimidin-3-yl-;
Density: 1.333 g/cm3
PSA: 47.26000
LogP: 0.93190
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Specification

The 1-(Imidazo[1,2-a]pyrimidin-3-yl)ethanone, with the CAS registry number 453548-59-9, is also called Ethanone, 1-imidazo[1,2-a]pyrimidin-3-yl-. It belongs to the product categories of Acetylgroup and Aminetertiary. The molecular formula of the chemical is C8H7N3O.

The characteristics of 1-(Imidazo[1,2-a]pyrimidin-3-yl)ethanone are as followings: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26; (8)ACD/KOC (pH 7.4): 26; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.26 Å2; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 45.043 cm3; (15)Molar Volume: 120.875 cm3; (16)Polarizability: 17.857×10-24cm3; (17)Surface Tension: 52.537 dyne/cm; (18)Density: 1.333 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)c1cnc2ncccn12
(2)InChI: InChI=1/C8H7N3O/c1-6(12)7-5-10-8-9-3-2-4-11(7)8/h2-5H,1H3
(3)InChIKey: QBKNFNMOYDUGAF-UHFFFAOYAB