methyl 5-hydroxy-2-methoxybenzoate

ID: ALA2252124

Cas Number: 87513-63-1

PubChem CID: 592162

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(O)ccc1OC

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

Standard InChI Key:  ZKVWSXCKPJLMRC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.9234   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -5.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -5.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -6.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -6.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -5.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -6.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -4.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609   -3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -7.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -7.1556    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
  6 12  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252124

   Methyl 5-hydroxy-2-methoxybenzoate

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: 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: 9.64

CX Basic pKa: ┄

CX LogP: 1.52

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.22

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