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[ CAS No. 1066-51-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1066-51-9
Chemical Structure| 1066-51-9
Structure of 1066-51-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1066-51-9 ]

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Product Details of [ 1066-51-9 ]

CAS No. :1066-51-9 MDL No. :MFCD00008105
Formula : CH6NO3P Boiling Point : -
Linear Structure Formula :- InChI Key :MGRVRXRGTBOSHW-UHFFFAOYSA-N
M.W : 111.04 Pubchem ID :14017
Synonyms :

Calculated chemistry of [ 1066-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 20.62
TPSA : 93.36 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.45
Log Po/w (XLOGP3) : -4.72
Log Po/w (WLOGP) : -0.92
Log Po/w (MLOGP) : -2.45
Log Po/w (SILICOS-IT) : -0.54
Consensus Log Po/w : -1.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 2.51
Solubility : 36000.0 mg/ml ; 324.0 mol/l
Class : Highly soluble
Log S (Ali) : 3.39
Solubility : 270000.0 mg/ml ; 2430.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.27
Solubility : 2060.0 mg/ml ; 18.5 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.88

Safety of [ 1066-51-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1066-51-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1066-51-9 ]

[ 1066-51-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 625-51-4 ]
  • [ 1066-51-9 ]
YieldReaction ConditionsOperation in experiment
In a round-bottom f[ask equipped with a mechanica[ stirrer, a thermometer and a condenser 3.56 g (40 mmo[e) N-hydroxymethy[acetamide was mixed with 10 m[ acetonitri[e. S[ow[y, 2.20 g (10 mmo[e) P406 was added. Afterwards the reaction mixture was heated to 80 C for 1 hour. Then 0.15 g (1 mmo[e)trif[uoromethanesu[fonic acid was added and stirring was continued for 2 hours at 80 C. A[[ vo[ati[es were removed in vacuum and the residue was disso[ved in 5 m[ H20 and 10 m[ NaOH so[ution (50 %w/w in H20) and heated to 100 C for 2 hours. The obtained so[ution was ana[ysed by 31P-NMR spectroscopy. Aminomethy[phosphonic acid
  • 2
  • [ 67-66-3 ]
  • [ 625-51-4 ]
  • [ 7719-12-2 ]
  • [ 1066-51-9 ]
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