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[ CAS No. 74672-01-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 74672-01-8
Chemical Structure| 74672-01-8
Chemical Structure| 74672-01-8
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Product Details of [ 74672-01-8 ]

CAS No. :74672-01-8 MDL No. :MFCD28134572
Formula : C7H5Cl2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :YVBJIJGYOHMSQV-UHFFFAOYSA-N
M.W : 222.03 Pubchem ID :10104934
Synonyms :

Calculated chemistry of [ 74672-01-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.78
TPSA : 55.05 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.103 mg/ml ; 0.000462 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0313 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.159 mg/ml ; 0.000716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 74672-01-8 ]

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

Application In Synthesis of [ 74672-01-8 ]

* 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 [ 74672-01-8 ]
  • Downstream synthetic route of [ 74672-01-8 ]

[ 74672-01-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 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
  • 2
  • [ 74672-02-9 ]
  • [ 77-78-1 ]
  • [ 74672-01-8 ]
Reference: [1] Synthesis, 2011, # 7, p. 1045 - 1054
[2] Journal of the Chemical Society, 1927, p. 2218[3] Journal of the Chemical Society, 1928, p. 331
[4] Journal of Antibiotics, 1994, vol. 47, # 5, p. 602 - 605
  • 3
  • [ 33719-74-3 ]
  • [ 100948-83-2 ]
  • [ 74672-01-8 ]
Reference: [1] Chemical Research in Toxicology, 1999, vol. 12, # 8, p. 690 - 699
[2] Synthesis, 2011, # 7, p. 1045 - 1054
  • 4
  • [ 591-35-5 ]
  • [ 74672-01-8 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 11, p. 1075 - 1083
[2] Journal of Antibiotics, 1994, vol. 47, # 5, p. 602 - 605
[3] Journal of the Chemical Society, 1927, p. 2218[4] Journal of the Chemical Society, 1928, p. 331
[5] Synthesis, 2011, # 7, p. 1045 - 1054
  • 5
  • [ 50590-08-4 ]
  • [ 74672-02-9 ]
  • [ 77-78-1 ]
  • [ 100948-83-2 ]
  • [ 74672-01-8 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # 11, p. 1075 - 1083
  • 6
  • [ 18708-70-8 ]
  • [ 124-41-4 ]
  • [ 74672-01-8 ]
  • [ 83-21-6 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 1433
  • 7
  • [ 18708-70-8 ]
  • [ 124-41-4 ]
  • [ 74672-01-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1921, vol. 40, p. 74
[2] Recueil des Travaux Chimiques des Pays-Bas, 1921, vol. 40, p. 74
[3] Recueil des Travaux Chimiques des Pays-Bas, 1921, vol. 40, p. 74
  • 8
  • [ 18708-70-8 ]
  • [ 124-41-4 ]
  • [ 14227-18-0 ]
  • [ 74672-01-8 ]
  • [ 83-21-6 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 1433
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