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[ CAS No. 915720-70-6 ] {[proInfo.proName]}

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Chemical Structure| 915720-70-6
Chemical Structure| 915720-70-6
Structure of 915720-70-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 915720-70-6 ]

CAS No. :915720-70-6 MDL No. :MFCD09256735
Formula : C7H9BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VKVGAVMRFMGWMB-YFKPBYRVSA-N
M.W : 201.06 Pubchem ID :50999176
Synonyms :

Calculated chemistry of [ 915720-70-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.42
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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 2.04 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 11.6 mg/ml ; 0.0575 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.221 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 915720-70-6 ]

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 [ 915720-70-6 ]

* 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 [ 915720-70-6 ]
  • Downstream synthetic route of [ 915720-70-6 ]

[ 915720-70-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 915720-70-6 ]
  • [ 24424-99-5 ]
  • [ 915720-71-7 ]
YieldReaction ConditionsOperation in experiment
68.5% With triethylamine In dichloromethane at 20℃; for 16 h; Intermediate 61: (5)-tert-butyl (1 -(5-bromopyridi n-2-yl)ethyl)carbamate To a solution of (S)-1-(5-bromopyridin-2-yl)ethanamine (300 mg, 1.49 mmol) in DCM (7.5 mL)was added di-tert-butyl dicarbonate (358 mg, 1.64 mmol) and triethylamine (0.31 mL, 2.24mmol). The solution was stirred for 16 h at room temperature then washed with water andbrine. The organic layer was dried over Na2SO4, filtered and concentrated. Silica gel columnchromatography (EtOAc/heptane 0 to 80percent) provided a white solid (308 mg, 68.5percent yield).1H NMR (400 MHz, CDCI3) O 8.59 (d, J= 2.2 Hz, 1H), 7.76 (dd, J= 8.3, 2.4 Hz, 1H), 7.16 (d, J= 8.3 Hz, 1H), 5.57- 5.42 (m, 1H), 4.86- 4.73 (m, 1H), 1.43 (t, J= 3.4 Hz, 12H); MS m/z 303.4(M+H).
68.5% With triethylamine In dichloromethane at 20℃; for 16 h; To a solution of (S)-1-(5-bromopyridin-2-yl)ethanamine (300 mg, 1.49 mmol) in DCM (7.5 mL) was added di-tert-butyl dicarbonate (358 mg, 1.64 mmol) and triethylamine (0.31 mL, 2.24 mmol). The solution was stirred for 16 h at room temperature then washed with water and brine. The organic layer was dried over Na2504, filtered and concentrated. Silica gel column chromatography (EtOAc/heptane 0 to 80percent) provided a white solid (308 mg, 68.5percent yield).1H NMR (400 MHz, CDCI3) O 8.59 (d, J= 2.2 Hz, 1H), 7.76 (dd, J= 8.3, 2.4 Hz, 1H), 7.16 (d, J = 8.3 Hz, 1H), 5.57- 5.42 (m, 1H), 4.86- 4.73 (m, 1H), 1.43 (t, J= 3.4 Hz, 12H); MS m/z 303.4 (M+H).
Reference: [1] Patent: WO2014/141153, 2014, A1, . Location in patent: Page/Page column 69; 70
[2] Patent: WO2014/141104, 2014, A1, . Location in patent: Page/Page column 85
[3] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 10, p. 1116 - 1121
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