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[ CAS No. 37924-85-9 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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3d Animation Molecule Structure of 37924-85-9
Chemical Structure| 37924-85-9
Chemical Structure| 37924-85-9
Structure of 37924-85-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37924-85-9 ]

CAS No. :37924-85-9 MDL No. :MFCD03701148
Formula : C8H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :MAIKTETULSZRED-UHFFFAOYSA-N
M.W : 212.04 Pubchem ID :3499189
Synonyms :

Calculated chemistry of [ 37924-85-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.85
TPSA : 26.03 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.153 mg/ml ; 0.000719 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.695 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0141 mg/ml ; 0.0000664 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 37924-85-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 37924-85-9 ]

* 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 [ 37924-85-9 ]
  • Downstream synthetic route of [ 37924-85-9 ]

[ 37924-85-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 4825-75-6 ]
  • [ 37924-85-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 17, p. 2706 - 2725
[2] Patent: WO2014/66795, 2014, A1, . Location in patent: Paragraph 0175
  • 2
  • [ 37924-67-7 ]
  • [ 37924-85-9 ]
YieldReaction ConditionsOperation in experiment
70% at 130℃; for 0.5 h; Benzo[d]isoxazol-3-yl-bromo-acetic acid [(J. Med. Chem. 5428 (2003), Chem. Pharm. Bull, 3498 (1978)] was slowly heated under argon with stirring to 130° C. and held there for 30 minutes. Copious gas evolution was observed during this time. The reaction was cooled to room temperature and the resulting brown crystals were filtered off and purified via column chromatography (hexanes), (2.3 g, 70percent yield). 3-Bromomethyl-benzo[d]isoxazole
Benzo[d]isoxazol-3-yl-bromo-acetic acid (J. Med. Chem. 2003, 46; 5428-5436, Chem. Pharm. Bull.; EN; 26; 1978; 3498-3503) was slowly heated under argon with stirring to 130° C. and held there for 30 minutes.
Copious gas evolution was observed during this time.
The reaction was cooled to RT and the resulting brown crystals were filtered off and purified via column chromatography (hexanes), (2.3 g, 70percent yield).
4.5 g for 12 h; Reflux The pale yellow solid product 3-2 (6 g, 0.024 mol) obtained in the previous step was added to the reaction flask, and toluene(60 ml). The mixture was heated to reflux for 12 hours, and the reaction was complete by TLC.The reaction mixture was concentrated to dryness to give 3-bromomethyl-1,2-benzisoxazole as a pale red solid (compound 3-3, compound of formula II (4.5g), which was used without purification The next step.
Reference: [1] Patent: US2005/267074, 2005, A1, . Location in patent: Page/Page column 26; 45
[2] Patent: US4859691, 1989, A,
[3] Patent: CN105399697, 2016, A, . Location in patent: Paragraph 0161; 0163
  • 3
  • [ 2491-36-3 ]
  • [ 37924-85-9 ]
Reference: [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1990, vol. 45, # 7, p. 1067 - 1071
  • 4
  • [ 4825-75-6 ]
  • [ 37924-85-9 ]
Reference: [1] Journal of Chemical Research, 2005, # 2, p. 99 - 100
  • 5
  • [ 21895-22-7 ]
  • [ 37924-85-9 ]
Reference: [1] Patent: WO2014/66795, 2014, A1,
  • 6
  • [ 118-93-4 ]
  • [ 37924-85-9 ]
Reference: [1] Patent: WO2014/66795, 2014, A1,
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