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[ CAS No. 36953-42-1 ] {[proInfo.proName]}

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Chemical Structure| 36953-42-1
Chemical Structure| 36953-42-1
Structure of 36953-42-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36953-42-1 ]

CAS No. :36953-42-1 MDL No. :MFCD00234008
Formula : C5H3BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :QADXKWUCCGPQNR-UHFFFAOYSA-N
M.W : 192.44 Pubchem ID :817696
Synonyms :

Calculated chemistry of [ 36953-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.95
TPSA : 12.89 ?2

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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.213 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.62 mg/ml ; 0.00844 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0614 mg/ml ; 0.000319 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 36953-42-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P280-P301+P310-P302+P352-P305+P351+P338 UN#:2810
Hazard Statements:H301-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 36953-42-1 ]

* 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 [ 36953-42-1 ]

[ 36953-42-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 36953-42-1 ]
  • [ 452972-10-0 ]
  • 2
  • [ 31270-80-1 ]
  • [ 36953-42-1 ]
  • [ 220939-72-0 ]
YieldReaction ConditionsOperation in experiment
96% With sodium hydroxide; bromine; In methanol; tetrachloromethane; EXAMPLE 543A 3-bromo-4-chlorofuro[3,2-c]pyridine A solution of 4-chlorofuro[3,2-c]pyridine (commercially available, 10.60 g, 69 mmol) in carbon tetrachloride (135 mL) was cooled to -15 C. and bromine (12.13 g, 80 mmol) was added drop-wise over a fifteen minute time period. The mixture was stirred at ambient temperature for eighteen hours. The solvent was removed in vacuo, and the residue was dissolved in methanol (250 mL). A solution of 20% aqueous sodium hydroxide (35 mL) was added and the mixture was stirred 1 hour at ambient temperature. The methanol was removed in vacuo, and the residue was partitioned between water (100 mL) and dichloromethane (50 mL). The combined organic layers were dried over anhydrous magnesium sulfate and the solvent was removed in vacuo to give 3-bromo-4-chloro[3,2-c]pyridine 15.45 g, 96%) as a solid. MS (ESI(+)) m/e 232, 234 (M+H)+.
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