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[ CAS No. 103855-00-1 ] {[proInfo.proName]}

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Chemical Structure| 103855-00-1
Chemical Structure| 103855-00-1
Structure of 103855-00-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103855-00-1 ]

CAS No. :103855-00-1 MDL No. :MFCD03412448
Formula : C11H13BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :VEVVDEKVFXXXGT-UHFFFAOYSA-N
M.W : 274.59 Pubchem ID :53407847
Synonyms :

Calculated chemistry of [ 103855-00-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.22
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 3.25
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0189 mg/ml ; 0.0000688 mol/l
Class : Moderately soluble
Log S (Ali) : -3.71
Solubility : 0.0541 mg/ml ; 0.000197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.45
Solubility : 0.00981 mg/ml ; 0.0000357 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 103855-00-1 ]

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

Application In Synthesis of [ 103855-00-1 ]

* 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 [ 103855-00-1 ]

[ 103855-00-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 213480-97-8 ]
  • [ 103855-00-1 ]
YieldReaction ConditionsOperation in experiment
68% With hydrogenchloride In water for 5 h; Reflux A mixture of 4-(4-bromophenyl)-piperidin-4-ol (28a, 600 mg, 2.34 mmol) and aqueous hydrochloric acid (6 M, 15mL) was heated at reflux for 5 h and then allowed to cool to room temperature overnight. The crystals that formed were filtered, rinsed with water and then diethyl ether and dried in vacuo to give the title compound (28c) as a white solid (434 mg, 68percent) mp 249-251 °C. δH (CD3OD) 7.54 (d, J 8.5, 2H, H3', H5'), 7.8 (d, J 8.5, 2H, H2', H6'), 6.20 (br s, 1H, H5), 3.88-3.83 (m, 2H, H6), 3.48 (dd, J 6, 6, 2H, H2), 2.85-2.76 (m, 2H, H3). δC (CD3OD) 139.5 (Cq), 136.0 (Cq), 132.8 (CH), 128.0 (CH), 123.0 (Cq), 117.9 (CH), 43.4 (CH2), 42.1 (CH2), 24.7 (CH2). HPLC purity: 99.3percent, tR 6.50 min (isocratic, 40percent B); 99.2percent, tR 9.66 min (gradient). HRMS: C11H13BrN+ requires [M+H]+ 238.0226. Found 238.0235.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2560 - 2564
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