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[ CAS No. 28737-33-9 ] {[proInfo.proName]}

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Chemical Structure| 28737-33-9
Chemical Structure| 28737-33-9
Structure of 28737-33-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28737-33-9 ]

CAS No. :28737-33-9 MDL No. :MFCD02710285
Formula : C9H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KOTZNHLNBDTYMS-UHFFFAOYSA-N
M.W : 240.05 Pubchem ID :2325688
Synonyms :

Calculated chemistry of [ 28737-33-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.96
TPSA : 53.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0928 mg/ml ; 0.000387 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.104 mg/ml ; 0.000432 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0732 mg/ml ; 0.000305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 28737-33-9 ]

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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Technical Information

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