methyl 3-hydroxybenzoate

ID: ALA2272613

Cas Number: 19438-10-9

PubChem CID: 88068

Product Number: M111070, Order Now?

Max Phase: Preclinical

Molecular Formula: C8H8O3

Molecular Weight: 152.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(O)c1

Standard InChI:  InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3

Standard InChI Key:  YKUCHDXIBAQWSF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    8.6575  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564  -11.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644  -12.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0741  -11.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712  -11.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3626  -10.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774  -10.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497  -10.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9495   -9.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421  -11.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343  -10.7643    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
  5  7  1  0
  1  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272613

   Methyl 3-hydroxybenzoate

Molecule Features

Natural Product: Yes

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: 152.15

Molecular Weight (Monoisotopic): 152.0473

AlogP: 1.18

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.61

Np Likeness Score: 0.10

References

1. Ooshiro A, Kaji M, Katoh Y, Kawaide H, Natsume M.  (2011)  Antibacterial activity of alkyl gallates and related compounds against Ralstonia solanacearum,  36  (2): [10.1584/jpestics.G10-84]

Source

Source(1):

• Scientific Literature