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[ CAS No. 5927-18-4 ] {[proInfo.proName]}

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Chemical Structure| 5927-18-4
Chemical Structure| 5927-18-4
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Product Details of [ 5927-18-4 ]

CAS No. :5927-18-4 MDL No. :MFCD00008452
Formula : C5H11O5P Boiling Point : -
Linear Structure Formula :(CH3O)2P(O)CH2CO2CH3 InChI Key :SIGOIUCRXKUEIG-UHFFFAOYSA-N
M.W : 182.11 Pubchem ID :80029
Synonyms :
Chemical Name :Methyl 2-(dimethoxyphosphoryl)acetate

Calculated chemistry of [ 5927-18-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.27
TPSA : 71.64 Ų

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) : -7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : -0.61
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : -0.57
Consensus Log Po/w : 0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.25
Solubility : 101.0 mg/ml ; 0.556 mol/l
Class : Very soluble
Log S (Ali) : -0.42
Solubility : 68.8 mg/ml ; 0.378 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.63
Solubility : 42.3 mg/ml ; 0.232 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.37

Safety of [ 5927-18-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H302-H315-H318-H335-H411 Packing Group:
GHS Pictogram:
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[ 5927-18-4 ]

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