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[ CAS No. 56-37-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56-37-1
Chemical Structure| 56-37-1
Structure of 56-37-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56-37-1 ]

CAS No. :56-37-1 MDL No. :MFCD00011824
Formula : C13H22ClN Boiling Point : -
Linear Structure Formula :- InChI Key :HTZCNXWZYVXIMZ-UHFFFAOYSA-M
M.W : 227.77 Pubchem ID :66133
Synonyms :

Calculated chemistry of [ 56-37-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.48
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.5
Log Po/w (XLOGP3) : -1.07
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.54
Solubility : 65.1 mg/ml ; 0.286 mol/l
Class : Very soluble
Log S (Ali) : 1.56
Solubility : 8250.0 mg/ml ; 36.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -5.24
Solubility : 0.00132 mg/ml ; 0.00000581 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 56-37-1 ]

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 [ 56-37-1 ]

* 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 [ 56-37-1 ]
  • Downstream synthetic route of [ 56-37-1 ]

[ 56-37-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 89282-12-2 ]
  • [ 56-37-1 ]
  • [ 165547-79-5 ]
Reference: [1] Patent: US6117888, 2000, A,
  • 2
  • [ 100-44-7 ]
  • [ 121-44-8 ]
  • [ 56-37-1 ]
Reference: [1] Organic Syntheses, 1981, vol. 60, p. 66 - 71
[2] JAOCS, Journal of the American Oil Chemists' Society, 2011, vol. 88, # 8, p. 1239 - 1246
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 3, p. 328 - 335[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 3, p. 507 - 514
[5] Russian Journal of Applied Chemistry, 2013, vol. 86, # 6, p. 824 - 830[6] Zh. Prikl. Khim. (S.-Peterburg, Russ. Fed.), 2013, vol. 86, # 6, p. 881 - 887,7
[7] Advanced Synthesis and Catalysis, 2007, vol. 349, # 3, p. 411 - 416
[8] Chemische Berichte, 1877, vol. 10, p. 310
[9] Chemische Berichte, 1877, vol. 10, p. 46
[10] Journal of the American Chemical Society, 1957, vol. 79, p. 6547
[11] Journal of Medicinal Chemistry, 1969, vol. 12, p. 694 - 696
[12] Roczniki Chemii, 1965, vol. 39, p. 1223 - 1231
[13] Journal of the Indian Chemical Society, 1987, vol. 64, # 6, p. 357 - 358
[14] J. Appl. Chem. USSR (Engl. Transl.), 1987, vol. 60, # 3, p. 534 - 539[15] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1987, vol. 60, # 3, p. 570 - 575
[16] Petroleum Chemistry, 2002, vol. 42, # 1, p. 20 - 25
[17] Russian Journal of General Chemistry, 2006, vol. 76, # 5, p. 798 - 800
[18] Patent: JP2015/20954, 2015, A, . Location in patent: Paragraph 0030
[19] Organic Syntheses, 1981, vol. 60, p. 6 - 6
  • 3
  • [ 100-44-7 ]
  • [ 56-37-1 ]
Reference: [1] Patent: US4649220, 1987, A,
  • 4
  • [ 3459-92-5 ]
  • [ 554-68-7 ]
  • [ 56-37-1 ]
Reference: [1] Chemical Communications, 2006, # 17, p. 1864 - 1865
  • 5
  • [ 138554-42-4 ]
  • [ 56-37-1 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1992, vol. 62, # 11.2, p. 2097 - 2103[2] Zhurnal Obshchei Khimii, 1992, vol. 62, # 11, p. 2540 - 2547
  • 6
  • [ 138554-42-4 ]
  • [ 56-37-1 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1992, vol. 62, # 11.2, p. 2097 - 2103[2] Zhurnal Obshchei Khimii, 1992, vol. 62, # 11, p. 2540 - 2547
  • 7
  • [ 138554-42-4 ]
  • [ 56-37-1 ]
  • [ 157033-41-5 ]
Reference: [1] Russian Journal of General Chemistry, 1993, vol. 63, # 3.2, p. 457 - 463[2] Zhurnal Obshchei Khimii, 1993, vol. 63, # 3, p. 648 - 656
  • 8
  • [ 138554-40-2 ]
  • [ 56-37-1 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1992, vol. 62, # 11.2, p. 2097 - 2103[2] Zhurnal Obshchei Khimii, 1992, vol. 62, # 11, p. 2540 - 2547
  • 9
  • [ 100-44-7 ]
  • [ 121-44-8 ]
  • [ 56-37-1 ]
  • [ 103-29-7 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1992, # 23, p. 3325 - 3330
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