methyl 3,5-dibromobenzoate

ID: ALA2252128

Cas Number: 51329-15-8

PubChem CID: 621923

Product Number: M123940, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H6Br2O2

Molecular Weight: 293.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(Br)cc(Br)c1

Standard InChI:  InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3

Standard InChI Key:  GSMAWUZTAIOCPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.1721   -6.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -6.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -7.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -6.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -7.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846   -5.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -5.0685    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -7.9264    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
  6 10  1  0
  4 11  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252128

   METHYL 3,5-DIBROMOBENZOATE

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: 293.94

Molecular Weight (Monoisotopic): 291.8735

AlogP: 3.00

#Rotatable Bonds: 1

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: 3.51

CX LogD: 3.51

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.74

Np Likeness Score: -0.44

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

Source

Source(1):

• Scientific Literature