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[ CAS No. 2770-01-6 ] {[proInfo.proName]}

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Chemical Structure| 2770-01-6
Chemical Structure| 2770-01-6
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Product Details of [ 2770-01-6 ]

CAS No. :2770-01-6 MDL No. :MFCD08689582
Formula : C6H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :DHJMLXBBZRWBPW-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :5373364
Synonyms :

Calculated chemistry of [ 2770-01-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.9
TPSA : 41.57 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.722 mg/ml ; 0.0047 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.14 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.112 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 2770-01-6 ]

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 [ 2770-01-6 ]

* 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 [ 2770-01-6 ]
  • Downstream synthetic route of [ 2770-01-6 ]

[ 2770-01-6 ] Synthesis Path-Upstream   1~30

  • 1
  • [ 2770-01-6 ]
  • [ 272-97-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 2
  • [ 91184-02-0 ]
  • [ 2770-01-6 ]
YieldReaction ConditionsOperation in experiment
83% for 3 h; Reflux Compound 3 (255 mg, 1.88 mmol) was dissolved in 10 mL POCl3 and stirred at 110 °C for 3 h until a clear solution was obtained. Excess POCl3 was removed in vacuum and ice was added, followed by adding aqueous ammonia until reaching a pH around 9 and an equivalent amount of MeOH was added. Some precipitate formed and was filtered off, and the filtrate was adsorbed on silica and purified by silica gel chromatography (EA with 5percent MeOH) affording 4 in 83percent yield. HRMS (ESI): m/z calcd. for C6H5ClN3 [M+H]+: 154.0166; found, 154.0171.
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 148, p. 384 - 396
[2] ChemMedChem, 2013, vol. 8, # 6, p. 985 - 993
[3] Patent: US5057517, 1991, A,
  • 3
  • [ 39217-08-8 ]
  • [ 14036-06-7 ]
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Reference: [1] Patent: EP1690863, 2006, A1, . Location in patent: Page/Page column 120-121
  • 4
  • [ 19798-80-2 ]
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Reference: [1] Patent: WO2007/47793, 2007, A2, . Location in patent: Page/Page column 35
  • 5
  • [ 39217-08-8 ]
  • [ 122-51-0 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 6
  • [ 881844-11-7 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 1935 - 1941
  • 7
  • [ 881844-09-3 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 1935 - 1941
  • 8
  • [ 89282-12-2 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 1935 - 1941
  • 9
  • [ 5975-12-2 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 1935 - 1941
  • 10
  • [ 54-96-6 ]
  • [ 2770-01-6 ]
Reference: [1] ChemMedChem, 2013, vol. 8, # 6, p. 985 - 993
[2] European Journal of Medicinal Chemistry, 2018, vol. 148, p. 384 - 396
  • 11
  • [ 272-97-9 ]
  • [ 2770-01-6 ]
Reference: [1] ChemMedChem, 2013, vol. 8, # 6, p. 985 - 993
  • 12
  • [ 109-09-1 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 13
  • [ 2402-95-1 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 14
  • [ 14432-16-7 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 15
  • [ 14432-12-3 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 16
  • [ 2789-25-5 ]
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Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 17
  • [ 881844-10-6 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 6, p. 1935 - 1941
  • 18
  • [ 33631-02-6 ]
  • [ 2770-01-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 19
  • [ 1681-37-4 ]
  • [ 2770-01-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 20
  • [ 3243-24-1 ]
  • [ 33631-02-6 ]
  • [ 2770-01-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 21
  • [ 78582-15-7 ]
  • [ 452-51-7 ]
  • [ 2770-01-6 ]
Reference: [1] Helvetica Chimica Acta, 1990, vol. 73, # 6, p. 1602 - 1611
  • 22
  • [ 2770-01-6 ]
  • [ 3243-24-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1994, vol. 30, # 8, p. 928 - 933[2] Khimiya Geterotsiklicheskikh Soedinenii, 1993, # 8, p. 1076 - 1081
[3] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 23
  • [ 3243-24-1 ]
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Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
  • 24
  • [ 2770-01-6 ]
  • [ 74-88-4 ]
  • [ 50432-68-3 ]
  • [ 87034-78-4 ]
YieldReaction ConditionsOperation in experiment
41.0 mg
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.666667 h; Inert atmosphere
Stage #2: at 0 - 20℃; for 2 h;
To a solution of 4chloro.3H—imidazo[45--cipyridine (100 rng, 0.65 mmol) in DMF (3 mL) was added NaH (78 mg, I .9SmmoI, 6() wtpercent in oil)at 0°C under N2. The mixture was stirredat 0°C tbr 40 minutes. Mel (277 mg, 1 .95 mmol) was added at 0°C. And the mixture was stirred for another 2 hours at RT. The mixture was quenched with saturated NH4CI aqueous solution, extracted with EtOAc (20 mL x3). The combined organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was purified by PrepHPLC to give thetitle compound 58 (40.3 mg) as yellow oil, compound 59 (41.0 mg) as yellow oil. LRMS mlz M+H) 168.2, 170.2 found, 168,0, 170.2 required.
Reference: [1] Patent: WO2016/101119, 2016, A1, . Location in patent: Page/Page column 99; 100
  • 25
  • [ 2770-01-6 ]
  • [ 77-78-1 ]
  • [ 50432-68-3 ]
  • [ 87034-78-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1983, vol. 31, # 11, p. 4130 - 4134
  • 26
  • [ 2770-01-6 ]
  • [ 74-88-4 ]
  • [ 50432-68-3 ]
  • [ 87034-78-4 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 12, p. 6334 - 6353
  • 27
  • [ 2770-01-6 ]
  • [ 74-88-4 ]
  • [ 87034-78-4 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 1, p. 16 - 19
  • 28
  • [ 2770-01-6 ]
  • [ 74-88-4 ]
  • [ 50432-68-3 ]
  • [ 87034-78-4 ]
YieldReaction ConditionsOperation in experiment
41.0 mg
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.666667 h; Inert atmosphere
Stage #2: at 0 - 20℃; for 2 h;
To a solution of 4chloro.3H—imidazo[45--cipyridine (100 rng, 0.65 mmol) in DMF (3 mL) was added NaH (78 mg, I .9SmmoI, 6() wtpercent in oil)at 0°C under N2. The mixture was stirredat 0°C tbr 40 minutes. Mel (277 mg, 1 .95 mmol) was added at 0°C. And the mixture was stirred for another 2 hours at RT. The mixture was quenched with saturated NH4CI aqueous solution, extracted with EtOAc (20 mL x3). The combined organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was purified by PrepHPLC to give thetitle compound 58 (40.3 mg) as yellow oil, compound 59 (41.0 mg) as yellow oil. LRMS mlz M+H) 168.2, 170.2 found, 168,0, 170.2 required.
Reference: [1] Patent: WO2016/101119, 2016, A1, . Location in patent: Page/Page column 99; 100
  • 29
  • [ 2770-01-6 ]
  • [ 77-78-1 ]
  • [ 50432-68-3 ]
  • [ 87034-78-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1983, vol. 31, # 11, p. 4130 - 4134
  • 30
  • [ 2770-01-6 ]
  • [ 74-88-4 ]
  • [ 50432-68-3 ]
  • [ 87034-78-4 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 12, p. 6334 - 6353
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