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[ CAS No. 3270-97-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3270-97-1
Chemical Structure| 3270-97-1
Chemical Structure| 3270-97-1
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Quality Control of [ 3270-97-1 ]

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Product Citations

Product Details of [ 3270-97-1 ]

CAS No. :3270-97-1 MDL No. :MFCD02091088
Formula : C5H8N4O Boiling Point : -
Linear Structure Formula :- InChI Key :OSBMJXWHJWWZJP-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :816925
Synonyms :

Calculated chemistry of [ 3270-97-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.33
TPSA : 87.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.19
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : -0.65
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 15.1 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.21 mg/ml ; 0.0658 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 12.9 mg/ml ; 0.0923 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 3270-97-1 ]

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 [ 3270-97-1 ]

* 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 [ 3270-97-1 ]
  • Downstream synthetic route of [ 3270-97-1 ]

[ 3270-97-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 67-56-1 ]
  • [ 156-83-2 ]
  • [ 3270-97-1 ]
YieldReaction ConditionsOperation in experiment
84% for 44 h; Reflux To a solution of 9.2 g (0.40 mol) sodium in 320 ml methanol were added 28.9 g (0.20 mol) 2,4-diamino-6-chloropyrimidine.
The mixture was heated under reflux with stirring for 44 h.
After the reaction was ended the precipitated NaCl was separated off and the solution was concentrated to dryness.
The residue in 300 ml ethanol was heated to boiling and filtered hot.
The product precipitated out of the filtrate on standing overnight.
Recrystallization of the mother liquor likewise afforded product.
After drying, 6-methoxy-2,4-diaminopyrimidine was obtained as a white solid (58.8 g, 84percent).
m.pt.: 166-169° C.
1H-NMR (300 MHz, d6-DMSO): δ=3.18 (s, 3 H, 6-OMe), 5.06 (s, 1H, 5-H), 5.94 (s, 2 H, NH2), 6.05 (s, 2 H, NH2).
13C-NMR (125 MHz, d6-DMSO): δ=52.8 (6-OMe), 76.1 (5-C), 163.3 (2-C), 166.3 (4-C), 170.8 (6-C).
Reference: [1] Organic and Biomolecular Chemistry, 2010, vol. 8, # 10, p. 2397 - 2407
[2] Patent: US2015/209257, 2015, A1, . Location in patent: Paragraph 0239; 0240; 0241; 0242; 0243
[3] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 917 - 921
  • 2
  • [ 156-83-2 ]
  • [ 124-41-4 ]
  • [ 3270-97-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 23, p. 10080 - 10100
[2] Bioorganic and Medicinal Chemistry, 1998, vol. 6, # 7, p. 1057 - 1067
[3] Patent: US2016/159750, 2016, A1, . Location in patent: Paragraph 0370-0374
  • 3
  • [ 67-56-1 ]
  • [ 156-83-2 ]
  • [ 124-41-4 ]
  • [ 3270-97-1 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2864,2867
[2] Patent: US2584024, 1948, ,
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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 • Acetal Formation • 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 • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chichibabin Reaction • Diazotization Reaction • DIBAL Attack Nitriles to Give Ketones • Enamine Formation • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Grignard Reagents Transform Esters into Alcohols • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hemiaminal Formation from Amines and Aldehydes or Ketones • Hofmann Elimination • Hofmann Rearrangement • Hydride Reductions • 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 • Nitrosation of Amines • Nomenclature of Ethers • Peptide Bond Formation with DCC • Petasis Reaction • Preparation of Amines • Preparation of Ethers • Preparation of LDA • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Amines • Reactions of Ethers • Reduction of an Amide to an Amine • Reduction of an Amide to an Amine • Reductive Amination • Reductive Amination • Ring Opening of Azacyclopropanes • Ring Opening of Azacyclopropanes • Ring Opening of Oxacyclobutanes • Ring Opening of Oxacyclopropane • Specialized Acylation Reagents-Vilsmeier Reagent • Strecker Synthesis • Synthesis of 2-Amino Nitriles • Synthesis of Alcohols from Tertiary Ethers • The Nucleophilic Opening of Oxacyclopropanes • Ugi Reaction
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