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[ CAS No. 80311-94-0 ] {[proInfo.proName]}

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Chemical Structure| 80311-94-0
Chemical Structure| 80311-94-0
Structure of 80311-94-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80311-94-0 ]

CAS No. :80311-94-0 MDL No. :MFCD24392089
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CLTHXCBZMXABDP-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :12714526
Synonyms :

Calculated chemistry of [ 80311-94-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.05
TPSA : 49.33 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.18 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 5.1 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.409 mg/ml ; 0.00248 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 80311-94-0 ]

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 [ 80311-94-0 ]

* 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 [ 80311-94-0 ]
  • Downstream synthetic route of [ 80311-94-0 ]

[ 80311-94-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 63452-53-9 ]
  • [ 80311-94-0 ]
YieldReaction ConditionsOperation in experiment
71.7% With boron tribromide In dichloromethane at -10 - 20℃; for 2 h; Inert atmosphere N-(2-methoxybenzyl)acetamide (6.5 g, 0.036 mol) was dissolved in DCM (100 mL), andthe solution was cooled to -lOoC under nitrogen. To this solution was added BBr3 (15 mL, 0.15mol) dropwise. After addition, the ice bath was removed and the reaction mixture was stirred atroom temperature for 2 hours. The reaction mixture was re-cooled to -lOoC and quenched by5 water (20 mL). The mixture was extracted by DCM (3 x 100 mL), and the organic layer waswashed with water (3 x 100 mL), brine (100 mL) and dried to give the title compound (4.3 g,71.7 percent) as a solid. It was used directly in the next step without further purification. lH NMR(300 MHz, DMSO): 8 9.56 (brs, lH), 8.27 (brs, lH), 7.09- 7.03 (m, 2H), 6.79- 6.72 (m, 2H),4.16 (d, 2H, J = 6.0 Hz), 1.87 (s, 3H). LC-MS: 166.2 [M+H]+, tR = 1.15 min.
Reference: [1] Patent: WO2013/110578, 2013, A1, . Location in patent: Page/Page column 45; 46
  • 2
  • [ 6850-57-3 ]
  • [ 108-24-7 ]
  • [ 80311-94-0 ]
Reference: [1] Patent: WO2005/49620, 2005, A1, . Location in patent: Page/Page column 31-32
  • 3
  • [ 91133-29-8 ]
  • [ 80311-94-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1915, vol. 409, p. 319
[2] Journal of the American Chemical Society, 1923, vol. 45, p. 1740
[3] Chemical and Pharmaceutical Bulletin, 1961, vol. 9, # 12, p. 945 - 948
  • 4
  • [ 932-30-9 ]
  • [ 80311-94-0 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1740
  • 5
  • [ 21013-96-7 ]
  • [ 80311-94-0 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1740
  • 6
  • [ 90-02-8 ]
  • [ 80311-94-0 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 1740
  • 7
  • [ 85690-51-3 ]
  • [ 80311-94-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1915, vol. 409, p. 319
  • 8
  • [ 6850-57-3 ]
  • [ 80311-94-0 ]
Reference: [1] Patent: WO2013/110578, 2013, A1,
  • 9
  • [ 3852-14-0 ]
  • [ 108-95-2 ]
  • [ 80311-94-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1961, vol. 9, # 12, p. 945 - 948
  • 10
  • [ 588-46-5 ]
  • [ 34185-04-1 ]
  • [ 80311-94-0 ]
Reference: [1] Tetrahedron, 1981, vol. 37, p. 2313 - 2318
[2] Tetrahedron, 1981, vol. 37, p. 2313 - 2318
  • 11
  • [ 932-30-9 ]
  • [ 108-24-7 ]
  • [ 80311-94-0 ]
Reference: [1] Chemische Berichte, 1890, vol. 23, p. 2742,2744
[2] Chemische Berichte, 1890, vol. 23, p. 2742,2744
[3] Journal of Medicinal Chemistry, 2000, vol. 43, # 17, p. 3315 - 3321
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