sodium methyl acetylphosphonate

ID: ALA2289235

Cas Number: 69103-75-9

PubChem CID: 23674726

Max Phase: Preclinical

Molecular Formula: C3H6NaO4P

Molecular Weight: 138.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP(=O)([O-])C(C)=O.[Na+]

Standard InChI:  InChI=1S/C3H7O4P.Na/c1-3(4)8(5,6)7-2;/h1-2H3,(H,5,6);/q;+1/p-1

Standard InChI Key:  CQZYKOIQTWFNAS-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

  9  7  0  0  0  0  0  0  0  0999 V2000
   16.5254  -17.9452    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   16.1103  -15.2964    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3949  -15.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1467  -14.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8087  -15.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143  -14.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884  -16.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6905  -15.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5251  -15.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  2  4  2  0
  2  5  1  0
  2  6  1  0
  3  7  2  0
  3  8  1  0
  6  9  1  0
M  CHG  2   1   1   5  -1
M  END

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: 138.06

Molecular Weight (Monoisotopic): 138.0082

AlogP: 0.36

#Rotatable Bonds: 2

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 0.85

CX Basic pKa: ┄

CX LogP: -0.81

CX LogD: -3.11

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.56

Np Likeness Score: 0.40

References

1. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X..  (2013)  α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds.,  61  (10): [PMID:23398199] [10.1021/jf305153h]

Source

Source(1):

• Scientific Literature