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[ CAS No. 21744-88-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21744-88-7
Chemical Structure| 21744-88-7
Structure of 21744-88-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 21744-88-7 ]

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Product Details of [ 21744-88-7 ]

CAS No. :21744-88-7 MDL No. :MFCD11040232
Formula : C10H10O Boiling Point : -
Linear Structure Formula :CHOCCH2CH2C6H5 InChI Key :SMYKJEFTTNCUSN-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :11008055
Synonyms :

Calculated chemistry of [ 21744-88-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.8
TPSA : 17.07 ?2

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.24 mg/ml ; 0.00851 mol/l
Class : Soluble
Log S (Ali) : -1.64
Solubility : 3.33 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.105 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 21744-88-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21744-88-7 ]

* 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.

  • Downstream synthetic route of [ 21744-88-7 ]

[ 21744-88-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 31729-66-5 ]
  • [ 21744-88-7 ]
YieldReaction ConditionsOperation in experiment
With Dess-Martin periodane; In dichloromethane; for 24h; EXAMPLE 7C A solution of EXAMPLE 7B (1.14 g) and Dess-Martin reagent (3.4 g) in dichloromethane (25 mL) was stirred for 24 hours, filtered and concentrated. The concentrate was flash chromatographed on silica gel with 10% ethyl acetete/hexanes.
With pyridinium chlorochromate; In dichloromethane; at 20℃; for 12h;Molecular sieve; [675] To a suspension of 173A and molecular sieves (powdered, activated, 4A) in DCM was added PCC (10 mmol). After stirring for 12 hr at RT, the reaction was filtered through silica gel, and concentrated to give crude aldehyde 173B, which was used for the next step without purification.
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