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(Z)-4-bromo-2-chloro-N-(oxazolidin-2-ylidene)aniline ID: ALA2286074
PubChem CID: 76334533
Max Phase: Preclinical
Molecular Formula: C9H8BrClN2O
Molecular Weight: 275.53
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Clc1cc(Br)ccc1/N=C1/NCCO1
Standard InChI: InChI=1S/C9H8BrClN2O/c10-6-1-2-8(7(11)5-6)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)
Standard InChI Key: MJYKBVJGCMDTSD-UHFFFAOYSA-N
Molfile:
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
28.2979 -2.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6687 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4852 -2.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9319 -2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5561 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7407 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7480 -2.3267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.1199 -3.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7504 -3.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3289 -4.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0566 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9277 -3.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.9988 -0.8663 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27.4818 -2.1549 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 8 1 0
5 13 1 0
1 14 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 275.53Molecular Weight (Monoisotopic): 273.9509AlogP: 2.71#Rotatable Bonds: 1Polar Surface Area: 33.62Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.30CX LogP: 3.15CX LogD: 3.15Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.85Np Likeness Score: -1.13
References 1. HIRASHIMA A, PAN C, KATAFUCHI Y, TANIGUCHI E, ETO M. (1996) Synthesis and Octopaminergic-Agonist Activity of 2-(Arylimino)oxazolidines and 2-(Substituted Benzylamino)-2-oxazolines, 21 (4): [10.1584/jpestics.21.419 ]