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[ CAS No. 77332-79-7 ] {[proInfo.proName]}

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Chemical Structure| 77332-79-7
Chemical Structure| 77332-79-7
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Product Details of [ 77332-79-7 ]

CAS No. :77332-79-7 MDL No. :MFCD00272199
Formula : C5H3ClIN Boiling Point : No data available
Linear Structure Formula :- InChI Key :SQXBYRRNGPVSAU-UHFFFAOYSA-N
M.W : 239.44 Pubchem ID :12602200
Synonyms :

Calculated chemistry of [ 77332-79-7 ]      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 : 41.96
TPSA : 12.89 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.144 mg/ml ; 0.000601 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 2.22 mg/ml ; 0.00929 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0606 mg/ml ; 0.000253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 77332-79-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 77332-79-7 ]

* 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 [ 77332-79-7 ]
  • Downstream synthetic route of [ 77332-79-7 ]

[ 77332-79-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 626-60-8 ]
  • [ 77332-79-7 ]
YieldReaction ConditionsOperation in experiment
0.5 g
Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -75℃; for 4 h;
Stage #2: With iodine In tetrahydrofuran at -75℃; for 1 h;
To a cold solution of 3-chloro pyridine (1.0 g, 8.88 mmol) in THF (30.0 mL) was added LDA (5.9 mL, 8.88 mmol) at -75°C. The reaction mixture was stirred at -75°C for 4 h. Iodine (2.2 g, 8.88 mmol) was added and continued stirring at -75°C for 1 h. The reaction mixture was quenched in water at -70°C, extracted with ethyl acetate and concentrated to afford 0.500 g of desired product. 1H NMR (300 MHz, DMSO d6): δ 8.01 (d, J = 5.1 Hz, 1H), 8.14 (d, / = 4.8 Hz, 1H), 8.63 (s, 1H).
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 5, p. 888 - 890
[2] Tetrahedron Letters, 2004, vol. 45, # 42, p. 7873 - 7877
[3] Tetrahedron, 1993, vol. 49, # 1, p. 49 - 64
[4] Patent: US6169086, 2001, A,
[5] Patent: WO2008/57209, 2008, A1, . Location in patent: Page/Page column 54-55
[6] Patent: WO2008/18639, 2008, A2, . Location in patent: Page/Page column 108-109
[7] Patent: WO2013/186692, 2013, A1, . Location in patent: Page/Page column 61; 62
  • 2
  • [ 626-60-8 ]
  • [ 77332-79-7 ]
  • [ 77332-90-2 ]
  • [ 77332-89-9 ]
  • [ 77332-88-8 ]
Reference: [1] Tetrahedron Letters, 1980, vol. 21, # 43, p. 4137 - 4140
[2] Heterocycles, 1993, vol. 35, # 1, p. 151 - 169
[3] Heterocycles, 1993, vol. 35, # 1, p. 151 - 169
[4] Heterocycles, 1993, vol. 35, # 1, p. 151 - 169
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