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[ CAS No. 61203-99-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61203-99-4
Chemical Structure| 61203-99-4
Structure of 61203-99-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61203-99-4 ]

CAS No. :61203-99-4 MDL No. :MFCD04038799
Formula : C16H21N Boiling Point : -
Linear Structure Formula :- InChI Key :XXUSEPRYHRDKFV-UHFFFAOYSA-N
M.W : 227.34 Pubchem ID :109061
Synonyms :

Calculated chemistry of [ 61203-99-4 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.46
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 5.51
Log Po/w (WLOGP) : 4.63
Log Po/w (MLOGP) : 3.62
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 4.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.78
Solubility : 0.00374 mg/ml ; 0.0000164 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.000387 mg/ml ; 0.0000017 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00291 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.81

Safety of [ 61203-99-4 ]

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 [ 61203-99-4 ]

* 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 [ 61203-99-4 ]
  • Downstream synthetic route of [ 61203-99-4 ]

[ 61203-99-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 73163-49-2 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 2
  • [ 1655-03-4 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[4] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 3
  • [ 88069-91-4 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[4] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 4
  • [ 40649-36-3 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 5
  • [ 78531-57-4 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 6
  • [ 79951-21-6 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 7
  • [ 88069-94-7 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 8
  • [ 88069-99-2 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 9
  • [ 88069-92-5 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 10
  • [ 61203-94-9 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 11
  • [ 78531-61-0 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 12
  • [ 65355-29-5 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
[3] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 13
  • [ 88069-93-6 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 14
  • [ 81005-00-7 ]
  • [ 61203-99-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1983, vol. 19, p. 1479 - 1483[2] Zhurnal Organicheskoi Khimii, 1983, vol. 19, # 8, p. 1669 - 1674
  • 15
  • [ 61203-99-4 ]
  • [ 65355-29-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 167, p. 253 - 258
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