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[ CAS No. 36825-35-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36825-35-1
Chemical Structure| 36825-35-1
Chemical Structure| 36825-35-1
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Product Details of [ 36825-35-1 ]

CAS No. :36825-35-1 MDL No. :MFCD08705640
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ABCXIORVMZVFKC-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :23131902
Synonyms :

Calculated chemistry of [ 36825-35-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.85
TPSA : 38.91 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0822 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.226 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.014 mg/ml ; 0.000063 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 36825-35-1 ]

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 [ 36825-35-1 ]

* 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.

  • Upstream synthesis route of [ 36825-35-1 ]
  • Downstream synthetic route of [ 36825-35-1 ]

[ 36825-35-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 20151-40-0 ]
  • [ 36825-32-8 ]
  • [ 36825-35-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8603 - 8614
  • 2
  • [ 20146-63-8 ]
  • [ 36825-35-1 ]
YieldReaction ConditionsOperation in experiment
43%
Stage #1: at 65℃; for 2.5 h;
Stage #2: With sodium hydroxide In dichloromethane
Compound 5 was prepared by a method described elsewhere [Kornblum, N. et al. The reduction of optically active 2-nitrooctane and α-phenylnitroethane. J Am. Chem. Soc. 1955. 77. 6266-6269; Den Hertog, H. J.; Buurman, D. J. Rec. Trav. Chim. des Pays-Bas. 1972, 91, 841-849]. In brief, compound 4 (1.82 g, 7.2 mmol) was dissolved in acetic acid. Iron powder (5 eq) was added and the reaction stirred at 65 0C for 2.5 hours. The iron powder was filtered off, washed with DCM. pH was adjusted to 9 with 2M NaOH. This was filtered again and the residue was washed with ammonia. The aqueous layer was extracted with DCM, dried on MgSO4 and evaporated. The product was purified by column chromatography, eluent DCM. Yield: 0.69 g (43percent). 1H NMR (CDCl3) δ 4.81 (bs, 2H, NH2), 6.76 (s, IH, Ar), 7.48 (t, IH5 J = 7.3I5 7.06 Hz5 Ar)5 7.62-7.73 (m5 2H, Ar), 7.94 (d, IH5 J= 8.76 Hz, Ar). 13C NMR (CDCl3) δ 106.6O5 117.82, 120.21, 125.37, 129.19, 130.4O5 142.59, 148.78, 150.90.
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 4, p. 926 - 931
[2] Patent: WO2010/20981, 2010, A1, . Location in patent: Page/Page column 29; 1/2
  • 3
  • [ 20151-40-0 ]
  • [ 36825-35-1 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 26, p. 5525 - 5528
  • 4
  • [ 20151-40-0 ]
  • [ 36825-32-8 ]
  • [ 36825-35-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 20, p. 8603 - 8614
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