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[ CAS No. 6271-78-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6271-78-9
Chemical Structure| 6271-78-9
Chemical Structure| 6271-78-9
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Product Details of [ 6271-78-9 ]

CAS No. :6271-78-9 MDL No. :MFCD00006242
Formula : C6H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZIJAZUBWHAZHPL-UHFFFAOYSA-N
M.W :156.57 Pubchem ID :80456
Synonyms :

Calculated chemistry of [ 6271-78-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.34
TPSA : 55.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.549 mg/ml ; 0.00351 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.241 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.22
Solubility : 0.95 mg/ml ; 0.00607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 6271-78-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6271-78-9 ]

* 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 [ 6271-78-9 ]
  • Downstream synthetic route of [ 6271-78-9 ]

[ 6271-78-9 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 33252-28-7 ]
  • [ 917-64-6 ]
  • [ 60-29-7 ]
  • [ 6271-78-9 ]
  • [ 55676-22-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1931, vol. 487, p. 127,129
  • 2
  • [ 6271-78-9 ]
  • [ 5350-93-6 ]
Reference: [1] Journal of the Chemical Society, 1908, vol. 93, p. 1379
[2] Journal of Medicinal Chemistry, 2007, vol. 50, # 24, p. 6265 - 6273
  • 3
  • [ 6271-78-9 ]
  • [ 15871-85-9 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1939,1942
  • 4
  • [ 6271-78-9 ]
  • [ 329-89-5 ]
Reference: [1] Journal of Organic Chemistry, 1948, vol. 13, p. 834
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 1479,1482
  • 5
  • [ 33252-28-7 ]
  • [ 6271-78-9 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 4, p. 1060 - 1063
  • 6
  • [ 58757-38-3 ]
  • [ 6271-78-9 ]
Reference: [1] Heteroatom Chemistry, 2004, vol. 15, # 1, p. 67 - 70
[2] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 655 - 662
[3] Patent: WO2013/62892, 2013, A1, . Location in patent: Page/Page column 33; 34
  • 7
  • [ 39891-09-3 ]
  • [ 6271-78-9 ]
Reference: [1] Catalysis Science and Technology, 2017, vol. 7, # 17, p. 3747 - 3757
  • 8
  • [ 6311-35-9 ]
  • [ 79-37-8 ]
  • [ 6271-78-9 ]
Reference: [1] Patent: US2018/65983, 2018, A1,
  • 9
  • [ 5326-23-8 ]
  • [ 6271-78-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 655 - 662
[2] Heteroatom Chemistry, 2004, vol. 15, # 1, p. 67 - 70
[3] Patent: WO2013/62892, 2013, A1,
  • 10
  • [ 5006-66-6 ]
  • [ 6271-78-9 ]
Reference: [1] Journal of the Chemical Society, 1908, vol. 93, p. 1379
[2] Journal of the Chemical Society, 1948, p. 1939,1942
  • 11
  • [ 18368-64-4 ]
  • [ 6271-78-9 ]
Reference: [1] Heteroatom Chemistry, 2004, vol. 15, # 1, p. 67 - 70
  • 12
  • [ 6311-35-9 ]
  • [ 6271-78-9 ]
Reference: [1] Journal of Organic Chemistry, 1949, vol. 14, p. 509,513
  • 13
  • [ 3670-59-5 ]
  • [ 6271-78-9 ]
Reference: [1] Journal of Organic Chemistry, 1948, vol. 13, p. 834
  • 14
  • [ 1603-41-4 ]
  • [ 6271-78-9 ]
Reference: [1] Journal of Organic Chemistry, 1949, vol. 14, p. 509,513
  • 15
  • [ 3510-66-5 ]
  • [ 6271-78-9 ]
Reference: [1] Journal of Organic Chemistry, 1949, vol. 14, p. 509,513
  • 16
  • [ 105827-78-9 ]
  • [ 616-45-5 ]
  • [ 5326-23-8 ]
  • [ 6271-78-9 ]
  • [ 23100-12-1 ]
  • [ 463-04-7 ]
  • [ 625-74-1 ]
  • [ 120868-66-8 ]
Reference: [1] Chinese Journal of Chemistry, 2012, vol. 30, # 1, p. 127 - 132
  • 17
  • [ 33252-28-7 ]
  • [ 917-64-6 ]
  • [ 60-29-7 ]
  • [ 6271-78-9 ]
  • [ 55676-22-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1931, vol. 487, p. 127,129
  • 18
  • [ 6271-78-9 ]
  • [ 262295-96-5 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1939,1942
  • 19
  • [ 105827-78-9 ]
  • [ 616-45-5 ]
  • [ 5326-23-8 ]
  • [ 6271-78-9 ]
  • [ 23100-12-1 ]
  • [ 463-04-7 ]
  • [ 625-74-1 ]
  • [ 120868-66-8 ]
Reference: [1] Chinese Journal of Chemistry, 2012, vol. 30, # 1, p. 127 - 132
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