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[ CAS No. 1060804-74-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1060804-74-1
Chemical Structure| 1060804-74-1
Chemical Structure| 1060804-74-1
Structure of 1060804-74-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1060804-74-1 ]

CAS No. :1060804-74-1 MDL No. :MFCD13189138
Formula : C7H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MOCUEPIHCCYSMT-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :72212158
Synonyms :

Calculated chemistry of [ 1060804-74-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.86
TPSA : 50.19 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.504 mg/ml ; 0.00233 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.781 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.489 mg/ml ; 0.00226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1060804-74-1 ]

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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