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[ CAS No. 7530-27-0 ] {[proInfo.proName]}

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Chemical Structure| 7530-27-0
Chemical Structure| 7530-27-0
Structure of 7530-27-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7530-27-0 ]

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Product Details of [ 7530-27-0 ]

CAS No. :7530-27-0 MDL No. :MFCD00002167
Formula : C7H6BrClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :IDDUDPYBPXKGCP-UHFFFAOYSA-N
M.W : 221.48 Pubchem ID :82031
Synonyms :

Calculated chemistry of [ 7530-27-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.14
TPSA : 20.23 ?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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.159 mg/ml ; 0.000718 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.832 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0457 mg/ml ; 0.000207 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 7530-27-0 ]

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

Application In Synthesis of [ 7530-27-0 ]

* 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 [ 7530-27-0 ]

[ 7530-27-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7530-27-0 ]
  • [ 108149-63-9 ]
  • (S)-tert-butyl 4-((4-bromo-2-chloro-6-methylphenoxy)methyl)-2,2-dimethyloxazolidine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With di-isopropyl azodicarboxylate; triphenylphosphine; In dichloromethane; at 20℃; for 3h; To a solution of compound 35 (4 g, 18 mmol), intermediate 2 (4.8 g, 21.7 mmol) and triphenylphosphine (7.0 g, 27 mmol) in DCM (80mL) was added diisopropylazodicarboxylate (5.4 g, 27 mmol). The reaction mixture was stirred at RT for 3 h. Water was added and the product was extracted with DCM. Purification by flash column chromatography gave compound 36 (5.8 g, 73%).
5.8 g With di-isopropyl azodicarboxylate; triphenylphosphine; In dichloromethane; at 20℃; for 3h; Step 2: (S)-tert-Butyl 4-((4-bromo-2-chIoro-6-methylphenoxy)methyl)-2,2- dimethyIoxazolidine-3-carboxylate (23). To a solution of compound 22 (4 g, 18 mmol), intermediate 2 (4.8 g, 21.7 mmol) and triphenylphosphine (7.0 g, 27 mmol) in DCM (80 mL) was added diisopropylazodicarboxylate (5.4 g, 27 mmol). The reaction mixture was stirred at RT for 3 h. Water was added and the product was extracted with DCM. Purification by flash column chromatography gave the desired product 23 (5.8 g, 73%).
  • 2
  • [ 7530-27-0 ]
  • [ 108149-63-9 ]
  • (S)-tert-butyl 4-((2-chloro-4-cyano-6-methylphenoxy)methyl)-2,2-dimethyloxazolidine-3-carboxylate [ No CAS ]
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