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[ CAS No. 58421-79-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58421-79-7
Chemical Structure| 58421-79-7
Chemical Structure| 58421-79-7
Structure of 58421-79-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58421-79-7 ]

CAS No. :58421-79-7 MDL No. :MFCD03665203
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XNILKVADCMYCQT-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :940217
Synonyms :

Calculated chemistry of [ 58421-79-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.51
TPSA : 25.78 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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0758 mg/ml ; 0.000424 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.152 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.00837 mg/ml ; 0.0000469 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 58421-79-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58421-79-7 ]

* 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 [ 58421-79-7 ]
  • Downstream synthetic route of [ 58421-79-7 ]

[ 58421-79-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 58421-79-7 ]
  • [ 19181-53-4 ]
Reference: [1] Chemische Berichte, 1905, vol. 38, p. 3561
  • 2
  • [ 19181-53-4 ]
  • [ 58421-79-7 ]
YieldReaction ConditionsOperation in experiment
58% With oxalyl dichloride In chloroform; N,N-dimethyl-formamide at 100℃; for 3 h; Intermediate 10-b (2.1 g, 13.11 mmol) was dissolved in CHC13 (30 ml). Oxalyl chloride(1.97 g, 23.26 mmol) and DMF (0.1 ml) were added. The mixture was heated to 100°C for3 hours. The solvent was evaporated to get intermediate 10 (1.5 g, 58 percent).m/z = 179 (M+H).
58% With oxalyl dichloride In chloroform; N,N-dimethyl-formamide at 100℃; for 3 h; Intermediate 12-b (2.1 g, 13.11 mmol) was dissolved in CHC13 (30 ml). Oxalyl chloride(1.97 g, 23.26 mmol) and DMF (0.1 ml) were added. The mixture was heated to 100°Cfor 3 hours. The solvent was evaporated to get intermediate 12 (1.5 g, 58 percent).m/z = 179 (M+H).
Reference: [1] Patent: WO2016/91791, 2016, A1, . Location in patent: Page/Page column 20; 21
[2] Patent: WO2016/91774, 2016, A1, . Location in patent: Page/Page column 23; 24
[3] Archiv der Pharmazie, 2013, vol. 346, # 1, p. 44 - 52
  • 3
  • [ 19181-53-4 ]
  • [ 58421-79-7 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 9, p. 1413 - 1419
[2] Synthetic Communications, 2011, vol. 41, # 24, p. 3644 - 3653
[3] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 8, p. 1203 - 1207
[4] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 545 - 548
[5] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 3, p. 383 - 391
[6] Patent: WO2006/69395, 2006, A2, . Location in patent: Page/Page column 29
[7] Organic Letters, 2010, vol. 12, # 3, p. 552 - 555
[8] European Journal of Medicinal Chemistry, 2013, vol. 63, p. 662 - 669
[9] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 21, p. 4885 - 4888
  • 4
  • [ 19181-53-4 ]
  • [ 58421-79-7 ]
Reference: [1] Patent: US6281227, 2001, B1,
  • 5
  • [ 2941-78-8 ]
  • [ 58421-79-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 8, p. 1203 - 1207
[2] Archiv der Pharmazie, 2013, vol. 346, # 1, p. 44 - 52
[3] European Journal of Medicinal Chemistry, 2013, vol. 63, p. 662 - 669
[4] Patent: WO2016/91791, 2016, A1,
[5] Patent: WO2016/91774, 2016, A1,
  • 6
  • [ 40545-33-3 ]
  • [ 58421-79-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 3, p. 383 - 391
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 4, p. 545 - 548
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