methyl 3-hydroxy-4-methoxybenzoate

ID: ALA2252125

Cas Number: 6702-50-7

PubChem CID: 4056967

Product Number: M473548, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(OC)c(O)c1

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

Standard InChI Key:  QXOXUEFXRSIYSW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.6987   -5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237   -5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -4.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -4.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -6.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -6.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -4.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -6.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9987   -5.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4112   -6.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -4.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -6.8829    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
  5 10  1  0
  4 12  1  0
  9 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252125

   Methyl 3-hydroxy-4-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: 9.60

CX Basic pKa: ┄

CX LogP: 1.52

CX LogD: 1.51

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.29

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]

2. Miyazawa M, Oshima T, Koshio K, Itsuzaki Y, Anzai J..  (2003)  Tyrosinase inhibitor from black rice bran.,  51  (24): [PMID:14611153] [10.1021/jf030388s]

Source

Source(1):

• Scientific Literature