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[ CAS No. 6480-66-6 ] {[proInfo.proName]}

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Chemical Structure| 6480-66-6
Chemical Structure| 6480-66-6
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Product Details of [ 6480-66-6 ]

CAS No. :6480-66-6 MDL No. :MFCD00115065
Formula : C7H7Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :YWADYUWJRWZMSS-UHFFFAOYSA-N
M.W : 192.04 Pubchem ID :12406845
Synonyms :

Calculated chemistry of [ 6480-66-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.36
TPSA : 35.25 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 2.39
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.101 mg/ml ; 0.000528 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0704 mg/ml ; 0.000367 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0763 mg/ml ; 0.000397 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 6480-66-6 ]

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 [ 6480-66-6 ]

* 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 [ 6480-66-6 ]
  • Downstream synthetic route of [ 6480-66-6 ]

[ 6480-66-6 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 67-56-1 ]
  • [ 637-62-7 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2816 - 2825
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 2
  • [ 100948-83-2 ]
  • [ 6480-66-6 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
[2] Chemical Research in Toxicology, 1999, vol. 12, # 8, p. 690 - 699
[3] Journal of the Chemical Society, 1927, p. 2218[4] Journal of the Chemical Society, 1928, p. 331
  • 3
  • [ 33719-74-3 ]
  • [ 6480-66-6 ]
Reference: [1] Chemical Research in Toxicology, 1999, vol. 12, # 8, p. 690 - 699
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 4
  • [ 104-94-9 ]
  • [ 6480-66-6 ]
Reference: [1] Journal of Organic Chemistry, 1965, vol. 30, p. 3837 - 3840
  • 5
  • [ 591-35-5 ]
  • [ 77-78-1 ]
  • [ 6480-66-6 ]
  • [ 93839-14-6 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 6
  • [ 591-35-5 ]
  • [ 6480-66-6 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2218[2] Journal of the Chemical Society, 1928, p. 331
[3] Synthesis, 2011, # 7, p. 1045 - 1054
  • 7
  • [ 50590-08-4 ]
  • [ 6480-66-6 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2218[2] Journal of the Chemical Society, 1928, p. 331
[3] Synthesis, 2011, # 7, p. 1045 - 1054
  • 8
  • [ 637-62-7 ]
  • [ 6480-66-6 ]
Reference: [1] Chemische Berichte, 1875, vol. 8, p. 897
  • 9
  • [ 100948-83-2 ]
  • [ 74672-01-8 ]
  • [ 6480-66-6 ]
  • [ 93839-14-6 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 11, p. 1075 - 1083
  • 10
  • [ 33719-74-3 ]
  • [ 6480-66-6 ]
  • [ 93839-14-6 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 11
  • [ 108-95-2 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 12
  • [ 67-56-1 ]
  • [ 26880-35-3 ]
  • [ 6480-66-6 ]
Reference: [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 8, p. 1154 - 1159
  • 13
  • [ 28987-59-9 ]
  • [ 6480-66-6 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2218[2] Journal of the Chemical Society, 1928, p. 331
  • 14
  • [ 7647-01-0 ]
  • [ 637-62-7 ]
  • [ 6480-66-6 ]
Reference: [1] Chemische Berichte, 1875, vol. 8, p. 897
[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1928, vol. <6>8, p. 399[3] Chemisches Zentralblatt, 1929, vol. 100, # I, p. 1441
  • 15
  • [ 67-56-1 ]
  • [ 637-62-7 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2816 - 2825
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 16
  • [ 108-95-2 ]
  • [ 6480-66-6 ]
  • [ 82485-84-5 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
  • 17
  • [ 6480-66-6 ]
  • [ 108-24-7 ]
  • [ 93839-14-6 ]
  • [ 136099-55-3 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 11, p. 1075 - 1083
  • 18
  • [ 6480-66-6 ]
  • [ 108-24-7 ]
  • [ 136099-55-3 ]
Reference: [1] Biochemical Pharmacology, 1999, vol. 58, # 5, p. 787 - 796
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