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[ CAS No. 1179977-55-9 ] {[proInfo.proName]}

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Chemical Structure| 1179977-55-9
Chemical Structure| 1179977-55-9
Structure of 1179977-55-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1179977-55-9 ]

CAS No. :1179977-55-9 MDL No. :MFCD12827153
Formula : C9H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :QKJPOTKEFYHHPU-UHFFFAOYSA-N
M.W : 185.65 Pubchem ID :56978316
Synonyms :

Calculated chemistry of [ 1179977-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.78
TPSA : 46.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.76 mg/ml ; 0.0149 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 5.76 mg/ml ; 0.031 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.223 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 1179977-55-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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