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[ CAS No. 61501-04-0 ] {[proInfo.proName]}

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Chemical Structure| 61501-04-0
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Product Details of [ 61501-04-0 ]

CAS No. :61501-04-0 MDL No. :MFCD00267378
Formula : C11H17N Boiling Point : -
Linear Structure Formula :C6H5CH(C(CH3)3)NH2 InChI Key :INGIGRKEXZOVTB-UHFFFAOYSA-N
M.W : 163.26 Pubchem ID :3752535
Synonyms :

Calculated chemistry of [ 61501-04-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.08
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.333 mg/ml ; 0.00204 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.302 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0843 mg/ml ; 0.000516 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 61501-04-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61501-04-0 ]

* 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 [ 61501-04-0 ]
  • Downstream synthetic route of [ 61501-04-0 ]

[ 61501-04-0 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 677-22-5 ]
  • [ 100-47-0 ]
  • [ 61501-04-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 44, p. 8484 - 8487
[2] Journal of Organic Chemistry, 1986, vol. 51, # 26, p. 5338 - 5341
[3] Journal of Organic Chemistry, 1987, vol. 52, # 17, p. 3901 - 3904
  • 2
  • [ 6668-41-3 ]
  • [ 61501-04-0 ]
Reference: [1] Russian Chemical Bulletin, 1997, vol. 46, # 7, p. 1321 - 1330
[2] European Journal of Inorganic Chemistry, 1999, # 6, p. 1029 - 1039
[3] Tetrahedron, 1965, vol. 21, p. 3263 - 3272
  • 3
  • [ 17599-61-0 ]
  • [ 594-19-4 ]
  • [ 61501-04-0 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 3, p. 289 - 294
  • 4
  • [ 938-16-9 ]
  • [ 61501-04-0 ]
Reference: [1] Tetrahedron, 1965, vol. 21, p. 3263 - 3272
[2] Collection of Czechoslovak Chemical Communications, 1973, vol. 38, p. 441 - 446
[3] Chemistry - A European Journal, 2005, vol. 11, # 19, p. 5619 - 5624
[4] European Journal of Inorganic Chemistry, 1999, # 6, p. 1029 - 1039
  • 5
  • [ 17599-61-0 ]
  • [ 2259-30-5 ]
  • [ 61501-04-0 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 3, p. 289 - 294
  • 6
  • [ 3835-64-1 ]
  • [ 61501-04-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1961, p. 2319 - 2324
  • 7
  • [ 100-52-7 ]
  • [ 61501-04-0 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 3, p. 289 - 294
[2] Journal of Organic Chemistry, 1983, vol. 48, # 3, p. 289 - 294
  • 8
  • [ 594-19-4 ]
  • [ 61501-04-0 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 5, p. 627 - 630
  • 9
  • [ 111098-60-3 ]
  • [ 61501-04-0 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 20, p. 2955 - 2972
  • 10
  • [ 630-19-3 ]
  • [ 61501-04-0 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 20, p. 2955 - 2972
  • 11
  • [ 160204-28-4 ]
  • [ 61501-04-0 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 20, p. 2955 - 2972
  • 12
  • [ 42071-02-3 ]
  • [ 61501-04-0 ]
Reference: [1] Chemistry - A European Journal, 2005, vol. 11, # 19, p. 5619 - 5624
  • 13
  • [ 630-18-2 ]
  • [ 61501-04-0 ]
Reference: [1] Synthesis, 1990, # 5, p. 401 - 402
  • 14
  • [ 160204-33-1 ]
  • [ 61501-04-0 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 20, p. 2955 - 2972
  • 15
  • [ 160204-29-5 ]
  • [ 61501-04-0 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 20, p. 2955 - 2972
  • 16
  • [ 2259-30-5 ]
  • [ 100-47-0 ]
  • [ 61501-04-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 7, p. 691 - 703
  • 17
  • [ 52777-99-8 ]
  • [ 594-19-4 ]
  • [ 61501-04-0 ]
Reference: [1] Journal of Organic Chemistry, 1977, vol. 42, # 2, p. 398 - 399
  • 18
  • [ 938-16-9 ]
  • [ 540-69-2 ]
  • [ 61501-04-0 ]
Reference: [1] Anales de la Real Sociedad Espanola de Fisica y Quimica, Serie B: Quimica, 1954, vol. 50, p. 875,884
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Technical Information

• 1,4-Addition of an Amine to a Conjugated Enone • 1,4-Addition of an Amine to a Conjugated Enone • Amides Can Be Converted into Aldehydes • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Acyl Chlorides into Amides • Amines Convert Esters into Amides • Azide Reduction by LiAlH4 • Azide Reduction by LiAlH4 • Basicity of Amines • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Deprotonation of Methylbenzene • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Enamine Formation • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Hydrolysis of Imines to Aldehydes and Ketones • Imine Formation from Amines and Aldehydes or Ketones • Leuckart-Wallach Reaction • Mannich Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitrosation of Amines • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of LDA • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Sulfonation of Benzene • Synthesis of 2-Amino Nitriles • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Ugi Reaction • Vilsmeier-Haack Reaction
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