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[ CAS No. 690261-64-4 ] {[proInfo.proName]}

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Chemical Structure| 690261-64-4
Chemical Structure| 690261-64-4
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Product Details of [ 690261-64-4 ]

CAS No. :690261-64-4 MDL No. :MFCD21604113
Formula : C9H14ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :UHKXHOSBSOOQIF-UHFFFAOYSA-N
M.W : 199.68 Pubchem ID :56965759
Synonyms :

Calculated chemistry of [ 690261-64-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.79
TPSA : 37.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.67 mg/ml ; 0.00835 mol/l
Class : Soluble
Log S (Ali) : -1.54
Solubility : 5.78 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.281 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 690261-64-4 ]

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 [ 690261-64-4 ]

* 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 [ 690261-64-4 ]
  • Downstream synthetic route of [ 690261-64-4 ]

[ 690261-64-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 182416-05-3 ]
  • [ 690261-64-4 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h; The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HC1 in dioxane (50 ML) and stirred at rt for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further purification. 1H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5. 5 Hz, 2H), 7.60 (t, J = 5. 0 Hz, 1H), 3.53 (dt, J = 13, 3.5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H).
100% With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h; The N-T-BUTOXYCARBONYLPIPERIDINE prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCI in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further PURIFICATION. H NMR (500 MHz, CD30D) : 8 8.95 (d, J = 5.5 Hz, 2H), 7.60 (t, J = 5.0 Hz, 1H), 3.53 (dt, J = 13,3. 5 Hz, 2H), 3.35 (tt, J = 4.0, 11.0 Hz, 1H), 3.20 (br t, J = 13.8 Hz, 2H), 2.30 (br d, J = 14.0 Hz, 2H), 2.11-2. 20 (m, 2H); ESI-MS calc. for C9H13N3 : 163; Found: 164 (M+H).
100% With hydrogenchloride In 1,4-dioxane at 20℃; for 2.25 h; Step B; The N-t-butoxycarbonylpiperidine prepared in Step A (4.64 g, 17.6 mmol) was dissolved in 4 N HCl in dioxane (50 mL) and stirred at room temperature for 2.25 h. The reaction mixture was concentrated to afford 4.16 g of piperidine hydrochloride (100percent) which required no further purification. 1H NMR (500 MHz, CD3OD): δ 8.95 (d, J=5.5 Hz, 2H), 7.60 (t, J=5.0 Hz, 1H), 3.53 (dt, J=13, 3.5 Hz, 2H), 3.35 (tt, J=4.0, 11.0 Hz, 1H), 3.20 (br t, J=13.8 Hz, 2H), 2.30 (br d, J=14.0 Hz, 2H), 2.11-2.20 (m, 2H); ESI-MS calc. for C9H13N3: 163; Found: 164 (M+H).
Reference: [1] Patent: WO2004/41777, 2004, A2, . Location in patent: Page 48
[2] Patent: WO2004/94371, 2004, A2, . Location in patent: Page 72
[3] Patent: US2008/81803, 2008, A1, . Location in patent: Page/Page column 31
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