methyl 2-hydroxy-6-methoxybenzoate

ID: ALA2252248

Cas Number: 22833-69-8

PubChem CID: 527092

Product Number: M192174, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(O)cccc1OC

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

Standard InChI Key:  YRJIMTHQIPOSJR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    7.4516   -6.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -6.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -6.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -7.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -5.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -5.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -7.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -5.0608    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
  7 10  1  0
  3 12  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252248

   Methyl 2-hydroxy-6-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: 9.79

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.37

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