9H-Fluorene-2-carbaldehyde

ID: ALA4474679

Cas Number: 30084-90-3

PubChem CID: 34804

Product Number: F121521, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H10O

Molecular Weight: 194.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=Cc1ccc2c(c1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C14H10O/c15-9-10-5-6-14-12(7-10)8-11-3-1-2-4-13(11)14/h1-7,9H,8H2

Standard InChI Key:  MNQGEQSXFDKAPY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   18.7940  -22.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7928  -23.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5009  -23.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4991  -22.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2077  -22.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125  -23.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9848  -22.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4699  -23.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9895  -23.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3232  -24.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1369  -24.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6159  -23.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2796  -23.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4291  -23.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9054  -23.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  9  1  0
  8  7  1  0
  7  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 12 14  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474679

   Fluorene-2-carboxaldehyde

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.23

Molecular Weight (Monoisotopic): 194.0732

AlogP: 3.07

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.54

Np Likeness Score: 0.04

References

1. 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]

2. 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(1):

• Scientific Literature