methyl 2-hydroxy-3-methoxybenzoate

ID: ALA2252246

Cas Number: 6342-70-7

PubChem CID: 80651

Product Number: M473521, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(OC)c1O

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

Standard InChI Key:  BWRCJLJJIXYLNV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.8860   -6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716   -5.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -5.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426   -4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716   -4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -6.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -5.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -6.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137   -5.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -6.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -4.8583    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
  4 10  1  0
  3 12  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252246

   Methyl 3-methoxysalicylate

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: 10.28

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.02

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