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[ CAS No. 103-29-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 103-29-7
Chemical Structure| 103-29-7
Chemical Structure| 103-29-7
Structure of 103-29-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103-29-7 ]

CAS No. :103-29-7 MDL No. :MFCD00004796
Formula : C14H14 Boiling Point : -
Linear Structure Formula :- InChI Key :QWUWMCYKGHVNAV-UHFFFAOYSA-N
M.W : 182.26 Pubchem ID :7647
Synonyms :

Calculated chemistry of [ 103-29-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.7
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 4.79
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 5.32
Log Po/w (SILICOS-IT) : 4.28
Consensus Log Po/w : 4.11

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.00687 mg/ml ; 0.0000377 mol/l
Class : Moderately soluble
Log S (Ali) : -4.52
Solubility : 0.00548 mg/ml ; 0.0000301 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.72
Solubility : 0.000345 mg/ml ; 0.00000189 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.05

Safety of [ 103-29-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-29-7 ]

* 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 [ 103-29-7 ]
  • Downstream synthetic route of [ 103-29-7 ]

[ 103-29-7 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 18039-42-4 ]
  • [ 73096-42-1 ]
  • [ 103-29-7 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 47, p. 6857 - 6860
  • 2
  • [ 103-29-7 ]
  • [ 41270-66-0 ]
Reference: [1] Patent: WO2017/168401, 2017, A1,
  • 3
  • [ 107-14-2 ]
  • [ 108-88-3 ]
  • [ 110-61-2 ]
  • [ 2947-60-6 ]
  • [ 2947-61-7 ]
  • [ 103-29-7 ]
  • [ 645-59-0 ]
  • [ 22364-68-7 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, p. 2728 - 2733
[2] Journal of the Chemical Society, Chemical Communications, 1981, # 16, p. 817 - 818
  • 4
  • [ 107-14-2 ]
  • [ 108-88-3 ]
  • [ 110-61-2 ]
  • [ 2947-60-6 ]
  • [ 2947-61-7 ]
  • [ 103-29-7 ]
  • [ 645-59-0 ]
  • [ 22364-68-7 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, p. 2728 - 2733
[2] Journal of the Chemical Society, Chemical Communications, 1981, # 16, p. 817 - 818
  • 5
  • [ 78943-58-5 ]
  • [ 611-64-3 ]
  • [ 256-96-2 ]
  • [ 208-71-9 ]
  • [ 103-29-7 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 17, p. 6642 - 6646
  • 6
  • [ 494-19-9 ]
  • [ 103-29-7 ]
  • [ 256-96-2 ]
  • [ 103-30-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1995, # 6, p. 1301 - 1313
  • 7
  • [ 103-29-7 ]
  • [ 16968-19-7 ]
  • [ 2220-30-6 ]
Reference: [1] Rikagaku Kenkyusho Iho, 1942, vol. 21, p. 247[2] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1943, vol. 41, p. 182,189
[3] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1943, vol. 41, p. 182,188[4] Rikagaku Kenkyusho Iho, 1942, vol. 21, p. 247,249, 251
[5] Rikagaku Kenkyusho Iho, 1942, vol. 21, p. 247[6] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1943, vol. 41, p. 182,189
[7] , 1918, vol. 34 B, p. 175,183
[8] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1943, vol. 41, p. 182,188[9] Rikagaku Kenkyusho Iho, 1942, vol. 21, p. 247,249, 251
  • 8
  • [ 103-29-7 ]
  • [ 736-30-1 ]
  • [ 16968-19-7 ]
  • [ 14310-29-3 ]
  • [ 100-52-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1997, # 7, p. 1265 - 1274
  • 9
  • [ 103-29-7 ]
  • [ 16968-19-7 ]
  • [ 14310-29-3 ]
  • [ 6796-01-6 ]
  • [ 100-52-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1997, # 7, p. 1265 - 1274
  • 10
  • [ 103-29-7 ]
  • [ 16968-19-7 ]
  • [ 14310-29-3 ]
  • [ 92085-83-1 ]
  • [ 100-52-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1997, # 7, p. 1265 - 1274
  • 11
  • [ 93654-98-9 ]
  • [ 90-15-3 ]
  • [ 611-45-0 ]
  • [ 607-58-9 ]
  • [ 103-29-7 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 36, p. 6913 - 6925
  • 12
  • [ 100-39-0 ]
  • [ 108-95-2 ]
  • [ 101-53-1 ]
  • [ 28994-41-4 ]
  • [ 22272-48-6 ]
  • [ 103-29-7 ]
Reference: [1] Chemistry Letters, 1994, # 10, p. 1781 - 1784
  • 13
  • [ 123-39-7 ]
  • [ 103-79-7 ]
  • [ 7632-10-2 ]
  • [ 70631-05-9 ]
  • [ 13977-33-8 ]
  • [ 53660-19-8 ]
  • [ 14902-32-0 ]
  • [ 22148-75-0 ]
  • [ 60-15-1 ]
  • [ 103-29-7 ]
  • [ 1722-69-6 ]
Reference: [1] Analytical Chemistry, 2009, vol. 81, # 17, p. 7342 - 7348
  • 14
  • [ 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
  • 15
  • [ 20474-37-7 ]
  • [ 111248-89-6 ]
  • [ 2116-62-3 ]
  • [ 103-29-7 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 9, p. 2327 - 2330
  • 16
  • [ 100-39-0 ]
  • [ 17938-20-4 ]
  • [ 1145-98-8 ]
  • [ 103-29-7 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 17
  • [ 98-88-4 ]
  • [ 2644-70-4 ]
  • [ 103-30-0 ]
  • [ 103-29-7 ]
  • [ 501-65-5 ]
Reference: [1] Ber., 1893, vol. 26, p. 867
[2] , Gmelin Handbook: NH4: MVol.2, 12, page 532 - 552,
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