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[ CAS No. 55150-07-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 55150-07-7
Chemical Structure| 55150-07-7
Chemical Structure| 55150-07-7
Structure of 55150-07-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55150-07-7 ]

CAS No. :55150-07-7 MDL No. :MFCD07439818
Formula : C9H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXWPYEIFGVQZDK-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :12369447
Synonyms :

Calculated chemistry of [ 55150-07-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.04
TPSA : 38.33 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) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0378 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (Ali) : -4.48
Solubility : 0.00667 mg/ml ; 0.0000334 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0585 mg/ml ; 0.000293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 55150-07-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 55150-07-7 ]

* 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.

  • Upstream synthesis route of [ 55150-07-7 ]
  • Downstream synthetic route of [ 55150-07-7 ]

[ 55150-07-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 85-91-6 ]
  • [ 55150-07-7 ]
YieldReaction ConditionsOperation in experiment
25.43 g With calcium hypochlorite; acetic acid In water; acetone for 2 h; Cooling with ice A 500 mL three-necked flask was placed in an ice-water bath,36.21 g (0.25 mol) of calcium hypochlorite was added,Distilled water 150mL,Glacial acetic acid (36 mL),Ice water bath reaction to the solution showed light yellow,28.13 g (0.17 mol) of methyl o-methylbenzoate was slowly added,And acetone (100mL) mixture,Stir under ice-water bath for 2 hours.After completion of the reaction, 100 mL of distilled water was added,Extraction with ethyl acetate (100 mL x 4)The extracts were combined and the organic layer was washed with saturated NaHCO3 solution,Dried over anhydrous magnesium sulfate, filtered and concentrated to give 25.43 g of a dark brown liquid,No purification is required and used directly in the next step.
Reference: [1] Patent: CN106279046, 2017, A, . Location in patent: Paragraph 0072; 0076; 0077; 0078
  • 2
  • [ 521064-80-2 ]
  • [ 55150-07-7 ]
Reference: [1] Patent: US2003/153570, 2003, A1,
[2] Patent: US2003/153570, 2003, A1,
  • 3
  • [ 134-20-3 ]
  • [ 55150-07-7 ]
Reference: [1] Patent: CN106279046, 2017, A,
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