5-ethyl-2-hydroxybenzaldehyde

ID: ALA2289229

Cas Number: 52411-35-5

PubChem CID: 6429811

Product Number: E344459, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O2

Molecular Weight: 150.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(O)c(C=O)c1

Standard InChI:  InChI=1S/C9H10O2/c1-2-7-3-4-9(11)8(5-7)6-10/h3-6,11H,2H2,1H3

Standard InChI Key:  XSTCLZHMZASDDK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   31.6668   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657   -3.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3737   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0834   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0805   -2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3719   -2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3695   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0760   -1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7867   -2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9576   -3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9570   -4.8017    0.0000 C   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
  6  7  1  0
  7  8  2  0
  5  9  1  0
  2 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289229

   5-Ethyl-2-hydroxybenzaldehyde

Molecule Features

Natural Product: No

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: 150.18

Molecular Weight (Monoisotopic): 150.0681

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.72

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.97

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.65

Np Likeness Score: 0.36

References

1. Caboni P, Aissani N, Cabras T, Falqui A, Marotta R, Liori B, Ntalli N, Sarais G, Sasanelli N, Tocco G..  (2013)  Potent nematicidal activity of phthalaldehyde, salicylaldehyde, and cinnamic aldehyde against Meloidogyne incognita.,  61  (8): [PMID:23379671] [10.1021/jf305164m]

Source

Source(1):

• Scientific Literature