3,5-dibromo-4-methoxybenzoic acid

ID: ALA3286795

Cas Number: 4073-35-2

PubChem CID: 2758036

Product Number: D589044, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H6Br2O3

Molecular Weight: 309.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(Br)cc(C(=O)O)cc1Br

Standard InChI:  InChI=1S/C8H6Br2O3/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3,(H,11,12)

Standard InChI Key:  NAHPGFGVWWKSFU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   30.3007  -19.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2996  -19.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0076  -20.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7173  -19.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7144  -19.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0058  -18.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5929  -18.7543    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   32.4206  -18.7478    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   31.0034  -17.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7099  -17.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0082  -21.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3004  -21.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7158  -21.6200    0.0000 O   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
  1  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  1  0
 11 12  1  0
 11 13  2  0
  3 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3286795

   3,5-Dibromo-4-methoxybenzoic acid

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: 309.94

Molecular Weight (Monoisotopic): 307.8684

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.10

CX Basic pKa: ┄

CX LogP: 3.01

CX LogD: -0.09

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.91

Np Likeness Score: 0.25

References

1. Tian LW, Feng Y, Shimizu Y, Pfeifer T, Wellington C, Hooper JN, Quinn RJ..  (2014)  Aplysinellamides A-C, bromotyrosine-derived metabolites from an Australian Aplysinella sp. marine sponge.,  77  (5): [PMID:24758268] [10.1021/np500119e]

Source

Source(1):

• Scientific Literature