dimethyl 1-hydroxyethylphosphonate

ID: ALA2289466

Cas Number: 10184-66-4

PubChem CID: 112018

Max Phase: Preclinical

Molecular Formula: C4H11O4P

Molecular Weight: 154.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP(=O)(OC)C(C)O

Standard InChI:  InChI=1S/C4H11O4P/c1-4(5)9(6,7-2)8-3/h4-5H,1-3H3

Standard InChI Key:  KZHGNHTVCUWRKR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.2095  -22.2688    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875  -22.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462  -21.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144  -22.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202  -21.8513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808  -23.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764  -22.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377  -22.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986  -23.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  5  8  1  0
  4  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289466

   DIMETHYL 1-HYDROXYETHYLPHOSPHONATE

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: 154.10

Molecular Weight (Monoisotopic): 154.0395

AlogP: 0.81

#Rotatable Bonds: 3

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: 12.69

CX Basic pKa: ┄

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.61

Np Likeness Score: 0.18

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