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[ CAS No. 14794-31-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 14794-31-1
Chemical Structure| 14794-31-1
Structure of 14794-31-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14794-31-1 ]

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Product Details of [ 14794-31-1 ]

CAS No. :14794-31-1 MDL No. :MFCD00000751
Formula : C6H9ClO3 Boiling Point : No data available
Linear Structure Formula :C2H5OOC(CH2)2COCl InChI Key :IXZFDJXHLQQSGQ-UHFFFAOYSA-N
M.W : 164.59 Pubchem ID :84648
Synonyms :

Calculated chemistry of [ 14794-31-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.24
TPSA : 43.37 ?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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.59 mg/ml ; 0.034 mol/l
Class : Very soluble
Log S (Ali) : -2.01
Solubility : 1.62 mg/ml ; 0.00981 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.09 mg/ml ; 0.0187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 14794-31-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 14794-31-1 ]

* 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 [ 14794-31-1 ]

[ 14794-31-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6281-32-9 ]
  • [ 14794-31-1 ]
  • [ 251922-71-1 ]
  • 2
  • [ 14794-31-1 ]
  • [ 173604-33-6 ]
  • [ 263716-56-9 ]
  • 3
  • [ 14794-31-1 ]
  • [ 6100-60-3 ]
  • ethyl 4-(2,4-dihydroxy-5-methoxyphenyl)-4-oxobutanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
6% With boron trifluoride diethyl etherate; In dichloromethane; at 20℃; for 4h; To a suspension of compound 3 (15 g, 0.11 mol) and compound 4 (21 g, 0.13 mol) in Dichloroethane (300 mL) was added BF3C2H6O (15 g, 0.11 mol) in one portion. The mixture was stirred at RT for 4 h. After standing overnight, the reaction mixture was heated to reflux for 4 h, then cooled to RT. The formed precipitate was filtered and washed with water and EA, dried to afford the crude ethyl 4-(2,4-dihydroxy-5-methoxyphenyl)-4-oxobutanoate (20 g, 69% yield) as yellow oil.
  • 4
  • [ 14794-31-1 ]
  • [ 1885-32-1 ]
  • 2-(1,4-dioxo-4-ethoxybutylamino)-3-methylbenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With pyridine; In tetrahydrofuran; for 16h; A solution of 2-amino-3-methyl benzamide (8) (200 mg, 1.33 mmol) in anhydrous THF (20mL) was treated with pyridine (136 mg, 1.73 mmol) and 4-ethoxy-4- oxobutanoyl chloride (240 mg, 1.46 mmol). The mixture was stirred for 16 h. Evaporation and chromatography (EtOAc) gave (10) (342 mg, 92%) as a white solid: mp 181-183C; NMR ((CD3)2SO) delta 1.17 (3 H, t, / = 7.0 Hz), 2.14 (3 H, s), 2.56 (4 H, m), 4.05 (2 H, q, / = 7.0 Hz), 7.09 (1 H, t, / = 8.0 Hz), 7.30-7.34 (3 H, m), 7.52 (1 H, brs), 9.53 (1 H, s); 13CNMR ((CD3)2SO) delta 14.13, 18.17, 29.02, 30.29, 59.92, 125.74, 125.85, 131.81, 133.61, 133.91, 135.87, 169.48, 169.89, 172.26; MS (ES) m/z 279.1261 (M + H)+ (Ci4Hi9N204 requires 279.1267).
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