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[ CAS No. 99528-42-4 ] {[proInfo.proName]}

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Chemical Structure| 99528-42-4
Chemical Structure| 99528-42-4
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Product Details of [ 99528-42-4 ]

CAS No. :99528-42-4 MDL No. :MFCD06797296
Formula : C8H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :MVOSNPUNXINWAD-LURJTMIESA-N
M.W : 156.61 Pubchem ID :6950175
Synonyms :

Calculated chemistry of [ 99528-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.39
TPSA : 20.23 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.35 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.648 mg/ml ; 0.00414 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.216 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 99528-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99528-42-4 ]

* 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 [ 99528-42-4 ]

[ 99528-42-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 544-97-8 ]
  • [ 104-88-1 ]
  • [ 99528-42-4 ]
YieldReaction ConditionsOperation in experiment
99% Stage #1: dimethyl zinc(II); 4-chlorobenzaldehyde With (S)-N-(3-methyl-1-(1-pyrrolidin-1-yl)butan-2-yl) diphenylphosphinic amideamine In hexane at 20℃; for 20h; Inert atmosphere; Stage #2: With ammonium chloride In hexane; water at 0℃; Inert atmosphere; optical yield given as %ee; enantioselective reaction; 4.6. General procedure for the catalytic enantioselective addition of Me2Zn to aldehydes General procedure: A well-dried Pyrex Schlenk tube was charged with 1b (35.6 mg, 0.10 mmol) under nitrogen atmosphere. Then, 2.8 M Me2Zn in n-hexane (1.07 mL, 3.0 mmol) was added at room temperature. This solution was stirred for 30 min, and aldehyde (4) (1.0 mmol) was added. The mixture was stirred at room temperature for 2-24 h. Ether (or n-hexane, toluene, EtOAc, etc.) (10 mL) and satd NH4Cl aqueous solution (10 mL) were poured into the mixture at 0 °C. The product was extracted with ether or EtOAc (10 mL×3) and washed by brine (10 mL). The combined extracts were dried over MgSO4. The organic phase was concentrated under reduced pressure and the crude product was purified by neutral silica gel column chromatography (eluent: n-hexane/EtOAc), to give the desired products (8). The enantiomeric purity was determined by GC on chiral column.
99% Stage #1: dimethyl zinc(II) With titanium(IV) isopropylate; (R,R)-TADDOL In dichloromethane; toluene at 3℃; for 0.5h; Inert atmosphere; Stage #2: 4-chlorobenzaldehyde In dichloromethane; toluene for 24h; Inert atmosphere; General procedure for the asymmetric addition of Me2Zn to benzaldehyde General procedure: Following a procedure derived from that of Chan [18] and Nakai[19]: to a stirring solution of (R,R)-TADDOL ligand (0.21 mmol) inCH2Cl2 (5 mL) was added Ti(OiPr)4 (1.4 mmol). After 1 h stirring,the reaction mixture was cooled to 3∘C and 3 mL of dimethylzinc solution (2.0 M in toluene, 6.0 mmol) was added. After stirring for30 min, benzaldehyde was added (1.0 mmol) and the mixture wasstirred for 24 h. The reaction was quenched with 1 M HCl (20 mL)and extracted with diethyl ether (3 20 mL). The combined organiclayers were washed with brine, dried over anhydrous magnesiumsulfate and concentrated. The remaining oil was analyzedby 1H NMR and chiral GC (Alltech Chiraldex B-DM), to determinethe percent conversion to 1-phenylethanol and its enantiomericexcess, respectively. An identical procedure was used for the methylationof 4-chlorobenzaldehyde.
91% With C17H21N2NiO3 In toluene at 0℃; Schlenk technique; enantioselective reaction;
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