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115397-29-0

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Basic Information
CAS No.: 115397-29-0
Name: 2-AZIDO-3-METHYLIMIDAZO[4,5-F]QUINOLINE
Molecular Structure:
Molecular Structure of 115397-29-0 (2-AZIDO-3-METHYLIMIDAZO[4,5-F]QUINOLINE)
Formula: C11H8N6
Molecular Weight: 224.22
Synonyms: 2-Azido-3-methylimidazo[4,5-f]quinoline;
Melting Point: 143-146°C (dec.)
PSA: 80.46000
LogP: 2.51606
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Specification

The 3H-Imidazo[4,5-f]quinoline,2-azido-3-methyl-, with its CAS registry number 115397-29-0, has the IUPAC name of 2-azido-3-methylimidazo[4,5-f]quinoline. Besides, this chemical has the molecular foumula of C11H8N6 and the molecular weight of 224.22. In addition, it belongs to the product categories which include Detergents; Mutagenesis Research Chemicals.

The characteristics of 3H-Imidazo[4,5-f]quinoline,2-azido-3-methyl- are as follows: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.61; (6)ACD/BCF (pH 7.4): 3.63; (7)ACD/KOC (pH 5.5): 87.05; (8)ACD/KOC (pH 7.4): 87.59; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.07 Å2; (13)Exact Mass: 224.081044; (14)MonoIsotopic Mass: 224.081044; (15)Topological Polar Surface Area: 45.1; (16)Heavy Atom Count: 17; (17)Complexity: 339; (18)Undefined Bond StereoCenter Count: 1; (19)Covalently-Bonded Unit Count: 1; (20)Feature 3D Acceptor Count: 1; (21)Feature 3D Cation Count: 1; (22)Feature 3D Ring Count: 3.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N=[N+]=[N-]
(2)InChI: InChI=1S/C11H8N6/c1-17-9-5-4-8-7(3-2-6-13-8)10(9)14-11(17)15-16-12/h2-6H,1H3
(3)InChIKey: DYMXFVKLXKRJTM-UHFFFAOYSA-N