3-Bromo-6-methoxy-benzene-1,2-diol

ID: ALA90249

Cas Number: 61559-82-8

PubChem CID: 3705874

Max Phase: Preclinical

Molecular Formula: C7H7BrO3

Molecular Weight: 219.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)c(O)c1O

Standard InChI:  InChI=1S/C7H7BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,9-10H,1H3

Standard InChI Key:  FRPLUCSOQCYPPX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    7.8000    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    1.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792    0.7083    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2375   -0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  3  2  0
  6  5  1  0
  7  1  1  0
  8  2  1  0
  9  3  1  0
 10  4  1  0
 11 10  1  0
  4  6  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA90249

   3-Bromo-6-methoxybenzene-1,2-diol

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: 219.03

Molecular Weight (Monoisotopic): 217.9579

AlogP: 1.87

#Rotatable Bonds: 1

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.34

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: 1.93

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.71

Np Likeness Score: 0.75

References

1. Pettit GR, Grealish MP, Herald DL, Boyd MR, Hamel E, Pettit RK..  (2000)  Antineoplastic agents. 443. Synthesis of the cancer cell growth inhibitor hydroxyphenstatin and its sodium diphosphate prodrug.,  43  (14): [PMID:10893310] [10.1021/jm000045a]

Source

Source(1):

• Scientific Literature