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[ CAS No. 55877-79-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 55877-79-7
Chemical Structure| 55877-79-7
Chemical Structure| 55877-79-7
Structure of 55877-79-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55877-79-7 ]

CAS No. :55877-79-7 MDL No. :MFCD00052867
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :LREABOKKLIVXNA-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :2800979
Synonyms :

Calculated chemistry of [ 55877-79-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.66
TPSA : 33.02 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.395 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.452 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.101 mg/ml ; 0.000603 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 55877-79-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:3439
Hazard Statements:H302+H312-H315-H319-H331-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 55877-79-7 ]

* 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 [ 55877-79-7 ]
  • Downstream synthetic route of [ 55877-79-7 ]

[ 55877-79-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 55877-79-7 ]
  • [ 1450-74-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 619 - 622
  • 2
  • [ 55877-79-7 ]
  • [ 3438-16-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1929, vol. <2> 120, p. 211,212
[2] Tetrahedron, 2016, vol. 72, # 17, p. 2072 - 2083
  • 3
  • [ 13589-72-5 ]
  • [ 74-88-4 ]
  • [ 55877-79-7 ]
Reference: [1] Patent: WO2016/16370, 2016, A1, . Location in patent: Page/Page column 42; 43
  • 4
  • [ 623-12-1 ]
  • [ 4885-02-3 ]
  • [ 55877-79-7 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 9, p. 2023 - 2029
  • 5
  • [ 7035-09-8 ]
  • [ 55877-79-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 12, p. 2251 - 2255
  • 6
  • [ 6609-56-9 ]
  • [ 55877-79-7 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 10, p. 7009 - 7013
  • 7
  • [ 21663-61-6 ]
  • [ 124-41-4 ]
  • [ 55877-79-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 753,779
[2] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 753,779
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