methyl 4-hydroxy-2-methoxybenzoate

ID: ALA2252250

Cas Number: 28478-46-8

PubChem CID: 12532676

Product Number: M192524, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(O)cc1OC

Standard InChI:  InChI=1S/C9H10O4/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5,10H,1-2H3

Standard InChI Key:  KCWJRQPHPPKPBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.5421   -6.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -6.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -6.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6046   -7.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -7.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -5.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -7.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -4.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796   -4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421   -6.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -7.8499    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
 10 11  1  0
  3 10  1  0
  5 12  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252250

   Methyl 4-hydroxy-2-methoxybenzoate

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: 182.18

Molecular Weight (Monoisotopic): 182.0579

AlogP: 1.19

#Rotatable Bonds: 2

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.54

CX Basic pKa: ┄

CX LogP: 1.52

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.38

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