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[ CAS No. 653-92-9 ] Methyl 2-bromo-4-fluorobenzoate

Cat. No.: A212242
Chemical Structure| 653-92-9
Chemical Structure| 653-92-9
Structure of 653-92-9 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 1g $13.00 Inquiry Inquiry
97% 5g $16.00 Inquiry Inquiry
97% 10g $20.00 Inquiry Inquiry
97% 25g $24.00 Inquiry Inquiry
97% 100g $83.00 Inquiry Inquiry
97% 500g $411.00 Inquiry Inquiry
97% 1kg $700.00 Inquiry Inquiry

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Product Details of [ 653-92-9 ]

CAS No. :653-92-9 MDL No. :MFCD06204026
Formula : C8H6BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JENBPOJAZCPSEW-UHFFFAOYSA-N
M.W : 233.03 Pubchem ID :7210837
Synonyms :

Calculated chemistry of [ 653-92-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.38
TPSA : 26.3 Ų

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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.161 mg/ml ; 0.000691 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.368 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0569 mg/ml ; 0.000244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 653-92-9 ]

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