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Chemistry
Organic Building Blocks
Aryls
2-Chloro-3,4-dimethoxybenzoic acid
Chemistry
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Chlorides Fluorinated Building Blocks Ethers Carboxylic Acids Phenols Cefiderocol Sulfate Tosylate Benzene Compounds

[ CAS No. 52009-53-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 52009-53-7
Chemical Structure| 52009-53-7
Chemical Structure| 52009-53-7
Structure of 52009-53-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 52009-53-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 52009-53-7 ]

SDS Specification
Alternatived Products of [ 52009-53-7 ]

Product Details of [ 52009-53-7 ]

CAS No. :52009-53-7 MDL No. :MFCD00084944
Formula : C9H9ClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YSEIYOHXERRMNN-UHFFFAOYSA-N
M.W : 216.62 Pubchem ID :2774976
Synonyms :

Calculated chemistry of [ 52009-53-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.4
TPSA : 55.76 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.577 mg/ml ; 0.00266 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.329 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.485 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 52009-53-7 ]

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

Application In Synthesis of [ 52009-53-7 ]

* 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 [ 52009-53-7 ]
  • Downstream synthetic route of [ 52009-53-7 ]

[ 52009-53-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 52009-53-7 ]
  • [ 5417-17-4 ]
Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2002, vol. 45, # 5, p. 371 - 377
  • 2
  • [ 52009-53-7 ]
  • [ 87932-50-1 ]
YieldReaction ConditionsOperation in experiment
58%
Stage #1: With boron tribromide In dichloromethane at 0 - 20℃; for 3.5 h;
Stage #2: With hydrogenchloride In dichloromethane; waterCooling with ice		 Example 1; Synthesis of Compound (I-1); Step (1) Compound 1--> Compound 2; A suspension of Compound 1 (10.83 g, 50 mmol) in dichloromethane (100 mL) was cooled to 0°C, and then BBr3 (18.91 ml, 200 mmol) was added drop-wise thereto over 15 minutes. It was stirred at 0 °C for 15 minutes and then at room temperature for 3 hours. The reaction mixture was poured into 2M hydrochloric acid containing ice, followed by adding AcOEt and THF thereto, and then dichloromethane was evaporated under reduced pressure, subsequently separating the solution. The organic layer was washed with water two times, washed with saturated brine, and then dried over MgSO4. MgSO4 was removed by filtration, and then concentration and drying in vacuo yielded Compound 2 as a pale orange powder (5.46g, 58percent yield).
Reference： [1] Patent: EP2341053, 2011, A1, . Location in patent: Page/Page column 42-43
[2] Yakugaku Zasshi, 1956, vol. 76, p. 1122,1125[3] Chem.Abstr., 1957, p. 3505
[4] Yakugaku Zasshi, 1956, vol. 76, p. 1122,1125[5] Chem.Abstr., 1957, p. 3505

Tags: 52009-53-7 synthesis path| 52009-53-7 SDS| 52009-53-7 COA| 52009-53-7 purity| 52009-53-7 application| 52009-53-7 NMR| 52009-53-7 COA| 52009-53-7 structure

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