ethyl 2-naphthoate

ID: ALA216881

Cas Number: 3007-91-8

PubChem CID: 76363

Product Number: E169386, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H12O2

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ethyl 2-Naphthoate | Ethyl 2-naphthoate|3007-91-8|Ethyl beta-naphthoate|ethyl naphthalene-2-carboxylate|beta-Naphthoic acid ethyl ester|2-Naphthalenecarboxylic acid, ethyl ester|Ethyl .beta.-naphthoate|AI3-11104|naphthalene-2-carboxylic acid ethyl ester|ETHYL2-NAPHTHOATE|EINECS 221-119-6|SCHEMBL571295|CHEMBL216881|DTXSID10184143|MFCD00016811|NSC171216|ETHYL 2-NAPHTHALENECARBOXYLATE|2-naphthyl carboxylic acid ethyl ester|AKOS008715806|NSC 171216|NSC-171216|AI311104|AI3 11104|CS-0361464|FT-0634596Show More⌵

Canonical SMILES:  CCOC(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C13H12O2/c1-2-15-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

Standard InChI Key:  HQKSINSCHCDMLS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.2260  -15.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419  -14.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392  -14.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243  -13.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117  -14.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139  -14.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013  -13.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860  -14.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878  -14.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010  -15.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523  -13.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682  -14.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495  -12.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813  -13.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971  -14.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
  4  6  1  0
  9 10  1  0
 10  5  2  0
  1  2  2  0
  3 11  1  0
  5  1  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA216881

   ETHYL 2-NAPHTHOATE

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: 200.24

Molecular Weight (Monoisotopic): 200.0837

AlogP: 3.02

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -0.51

References

1. Mai A, Rotili D, Tarantino D, Ornaghi P, Tosi F, Vicidomini C, Sbardella G, Nebbioso A, Miceli M, Altucci L, Filetici P..  (2006)  Small-molecule inhibitors of histone acetyltransferase activity: identification and biological properties.,  49  (23): [PMID:17154519] [10.1021/jm060601m]

Source

Source(1):

• Scientific Literature