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[ CAS No. 86118-10-7 ] {[proInfo.proName]}

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Chemical Structure| 86118-10-7
Chemical Structure| 86118-10-7
Structure of 86118-10-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86118-10-7 ]

CAS No. :86118-10-7 MDL No. :MFCD11099371
Formula : C4H10ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NLDVBPFPOCWZCE-AENDTGMFSA-N
M.W : 155.58 Pubchem ID :56965747
Synonyms :

Calculated chemistry of [ 86118-10-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.87
TPSA : 72.55 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) : -8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.08
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -3.05
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.7
Solubility : 787.0 mg/ml ; 5.06 mol/l
Class : Highly soluble
Log S (Ali) : 1.08
Solubility : 1890.0 mg/ml ; 12.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.57
Solubility : 583.0 mg/ml ; 3.75 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 86118-10-7 ]

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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