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[ CAS No. 85740-98-3 ] 4-Chloro-3-methoxybenzoic acid

Cat. No.: A454389
Chemical Structure| 85740-98-3
Chemical Structure| 85740-98-3
Structure of 85740-98-3 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $5.00 Inquiry Inquiry
97% 1g $10.00 Inquiry Inquiry
97% 5g $32.00 Inquiry Inquiry
97% 10g $49.00 Inquiry Inquiry
97% 25g $61.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 85740-98-3 ]

CAS No. :85740-98-3 MDL No. :MFCD00269640
Formula : C8H7ClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OXUUNDMDOOXPKY-UHFFFAOYSA-N
M.W : 186.59 Pubchem ID :2063378
Synonyms :

Calculated chemistry of [ 85740-98-3 ]      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 : 1.0
Molar Refractivity : 44.9
TPSA : 46.53 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.329 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.174 mg/ml ; 0.000935 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.569 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 85740-98-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85740-98-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 85740-98-3 ]
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