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[ CAS No. 99-03-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99-03-6
Chemical Structure| 99-03-6
Structure of 99-03-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99-03-6 ]

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Product Details of [ 99-03-6 ]

CAS No. :99-03-6 MDL No. :MFCD00007796
Formula : C8H9NO Boiling Point : -
Linear Structure Formula :CH3C(O)C6H4NH2 InChI Key :CKQHAYFOPRIUOM-UHFFFAOYSA-N
M.W : 135.16 Pubchem ID :7417
Synonyms :
Chemical Name :1-(3-Aminophenyl)ethanone

Calculated chemistry of [ 99-03-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.04
TPSA : 43.09 ?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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 3.56 mg/ml ; 0.0264 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 6.51 mg/ml ; 0.0482 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.615 mg/ml ; 0.00455 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 99-03-6 ]

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

Application In Synthesis of [ 99-03-6 ]

* 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 [ 99-03-6 ]

[ 99-03-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 99-03-6 ]
  • [ 5400-78-2 ]
  • 2
  • [ 66495-88-3 ]
  • [ 99-03-6 ]
  • 1-(3-aminophenyl)-3-(3-hydroxy-2-methoxyphenyl)propenone [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With potassium hydroxide; In ethanol; at 5℃; General procedure: A mixture of 4-hydroxy-3-methoxybenzaldehyde (1.5 g, 10.0 mmol) and 3’-aminoacetophenone (1.4 g, 10.0 mmol) is dissolved in 15 mL of ethanol and allowed to stir for several min at 5 C (ice bath). 10 mL of a40 % KOH solution in water is added dropwise to the flask over several min. The mixture is then allowed to stir at room temperature for approximately 10h. After the reaction was completed, the reaction mixture was neutralized with adilute HCl. The solution was extracted with anhydrous ether(3 × 10 mL). The organic layer was concentrated and purified bysilica gel column chromatography (CH2Cl2/methanol = 94/6). Yield 35 %;
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Technical Information

Historical Records

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[ 99-03-6 ]

Zaleplon Intermediates

Chemical Structure| 73183-34-3

[ 73183-34-3 ]

4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane)

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