3-Phenoxy-benzaldehyde

ID: ALA22531

Cas Number: 39515-51-0

PubChem CID: 38284

Product Number: P473265, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H10O2

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Phenoxy-Benzaldehyde | 3-PHENOXYBENZALDEHYDE|39515-51-0|m-Phenoxybenzaldehyde|3-Phenoxy-benzaldehyde|Benzaldehyde, 3-phenoxy-|3-Formyldiphenyl Ether|m-(Phenyloxy)benzaldehyde|5-phenoxybenzaldehyde|3-Phenoxybenzaldehyde-d5|DTXSID3028005|MFCD00003353|2ZI2173196|DTXCID808005|CAS-39515-51-0|3-phenoxy benzaldehyde|EINECS 254-487-1|BRN 0511662|UNII-2ZI2173196|m-phenoxy-benzaldehyde|meta-phenoxybenzaldehyde|3-(phenoxy)benzaldehyde|meta-phenoxy-benzaldehyde|Permethrin EP Impurity D|EC 254-487-1|SCHEMBShow More⌵

Canonical SMILES:  O=Cc1cccc(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H

Standard InChI Key:  MRLGCTNJRREZHZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -1.1875   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  2  0
  4  6  1  0
  5  2  2  0
  6  5  1  0
  7  1  1  0
  8  9  2  0
  9  2  1  0
 10  8  1  0
 11  7  2  0
 12  7  1  0
 13 12  2  0
 14 11  1  0
 15 13  1  0
 14 15  2  0
  6 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA22531

   3-Phenoxybenzaldehyde

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 198.22

Molecular Weight (Monoisotopic): 198.0681

AlogP: 3.29

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -0.33

References

1. Master HE, Khan SI, Poojari KA..  (2003)  Synthesis of low molecular weight compounds with complement inhibition activity.,  13  (7): [PMID:12657256] [10.1016/s0960-894x(03)00112-4]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. Huber SK, Höfner G, Wanner KT..  (2019)  Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).,  27  (13): [PMID:31097402] [10.1016/j.bmc.2019.05.001]

6. Hauke TJ, Wein T, Höfner G, Wanner KT..  (2018)  Novel Allosteric Ligands of γ-Aminobutyric Acid Transporter 1 (GAT1) by MS Based Screening of Pseudostatic Hydrazone Libraries.,  61  (22): [PMID:30376325] [10.1021/acs.jmedchem.8b01602]

7. Kern F, Wanner KT..  (2019)  Screening oxime libraries by means of mass spectrometry (MS) binding assays: Identification of new highly potent inhibitors to optimized inhibitors γ-aminobutyric acid transporter 1.,  27  (7): [PMID:30777661] [10.1016/j.bmc.2019.02.015]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays