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[ CAS No. 1416354-35-2 ] {[proInfo.proName]}

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Chemical Structure| 1416354-35-2
Chemical Structure| 1416354-35-2
Structure of 1416354-35-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416354-35-2 ]

CAS No. :1416354-35-2 MDL No. :MFCD23135861
Formula : C9H13ClNO3P Boiling Point : -
Linear Structure Formula :- InChI Key :VZZDWKUDNIOOBD-UHFFFAOYSA-N
M.W : 249.63 Pubchem ID :70700922
Synonyms :

Calculated chemistry of [ 1416354-35-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 59.76
TPSA : 93.36 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) : -9.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.05
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : -0.07
Consensus Log Po/w : -0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.33
Solubility : 118.0 mg/ml ; 0.472 mol/l
Class : Very soluble
Log S (Ali) : 0.62
Solubility : 1030.0 mg/ml ; 4.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.73
Solubility : 4.63 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.15

Safety of [ 1416354-35-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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