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[ CAS No. 214894-89-0 ] {[proInfo.proName]}

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Chemical Structure| 214894-89-0
Chemical Structure| 214894-89-0
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Product Details of [ 214894-89-0 ]

CAS No. :214894-89-0 MDL No. :MFCD05664400
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UUZNNLAGACPGPQ-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :15380889
Synonyms :

Calculated chemistry of [ 214894-89-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.15
TPSA : 18.46 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.257 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.37 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0464 mg/ml ; 0.000203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 214894-89-0 ]

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

Application In Synthesis of [ 214894-89-0 ]

* 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 [ 214894-89-0 ]
  • Downstream synthetic route of [ 214894-89-0 ]

[ 214894-89-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 274910-19-9 ]
  • [ 214894-89-0 ]
YieldReaction ConditionsOperation in experiment
62% With phosphorus tribromide In diethyl ether at 0 - 20℃; for 1.16667 h; A solution of 20 (3.75 g, 32.3 mmol) in diethyl ether (80 mL) was cooled to 0 °C and phosphorous tribromide (3.67 mL, 38.8 mmol) was added dropwise. The solution was stirred at 0 °C for 10 min, then at r.t. for 1 h. Water (10 mL) was added cautiously to quench the excess of reagent and the mixture was diluted with diethyl ether and washed with water (3 x 50 mL). The combined organic layers were washed with brine (100 mL), dried over Na2S04, filtered and concentrated under reduced pressure to obtain 21 as a brown solid (4.61 g, 62percent). 1H NMR (CDCI3) δ 6.91-6.77 (m, 3H), 4.52 (s, 2H), 4.35-4.33 (m, 2H), 4.29-4.27 (m, 2H). Found: [M+H- Br]=149.5.
62% With phosphorus tribromide In diethyl ether at 0 - 20℃; for 1 h; A solution of the above alcohol (3.75 g, 32.3 mmol) in Et2O (80mL) was cooled to 0 C and phosphorous tribromide (3.67 mL, 38.8mmol) was added dropwise. The solution was stirred at 0 C for 10min, then at 20 C for 1 h. Water (10 mL) was added cautiously toquench the excess of reagent and the mixture was diluted withdiethyl ether and washed with water (3 50 mL). The combinedorganic layers were washed with brine (100 mL), dried over Na2-SO4, filtered and concentrated under reduced pressure to obtain5-(bromomethyl)-2,3-dihydrobenzo[b][1,4]dioxine as a brownsolid (4.61 g, 62percent). 1H NMR (CDCl3, 400 MHz) d 6.91–6.77 (m,3H), 4.52 (s, 2H), 4.35–4.33 (m, 2H), 4.29–4.27 (m, 2H). Found:[M+H-Br] = 149.5.
Reference: [1] Patent: WO2017/155909, 2017, A1, . Location in patent: Paragraph 0076
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1797 - 1809
  • 2
  • [ 33632-34-7 ]
  • [ 214894-89-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 1, p. 105 - 114
  • 3
  • [ 488-17-5 ]
  • [ 214894-89-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 1, p. 105 - 114
  • 4
  • [ 4442-53-9 ]
  • [ 214894-89-0 ]
Reference: [1] Patent: WO2017/155909, 2017, A1,
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1797 - 1809
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