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[ CAS No. 700-46-9 ] {[proInfo.proName]}

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Chemical Structure| 700-46-9
Chemical Structure| 700-46-9
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Product Details of [ 700-46-9 ]

CAS No. :700-46-9 MDL No. :MFCD05982001
Formula : C9H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JWEOEZZCZCCPJL-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :241520
Synonyms :

Calculated chemistry of [ 700-46-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.5
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.69 mg/ml ; 0.00479 mol/l
Class : Soluble
Log S (Ali) : -1.6
Solubility : 3.64 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0294 mg/ml ; 0.000204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 700-46-9 ]

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 [ 700-46-9 ]

* 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 [ 700-46-9 ]
  • Downstream synthetic route of [ 700-46-9 ]

[ 700-46-9 ] Synthesis Path-Upstream   1~35

  • 1
  • [ 50-00-0 ]
  • [ 2142-69-0 ]
  • [ 700-46-9 ]
YieldReaction ConditionsOperation in experiment
49% With ammonia; copper(l) chloride In 1-methyl-pyrrolidin-2-one; water at 80℃; for 12 h; Sealed tube General procedure: 2'-Bromoacetophenone (1a) (100.0 mg, 0.5 mmol), benzaldehyde (2a) (58.0 mg, 0.55 mmol), CuCl (5.0 mg, 0.05 mmol), 25percent aqueous ammonia (0.5 mL), and NMP (0.5 mL) were placed in a thick-walled Pyrex screw-cap tube (25 mL) under air atmosphere, and the tube was capped and the mixture was heated in an oil bath at 80 C with stirring for 12 h. After the reaction mixturewas cooled to room temperature, the crude reaction mixture was extracted with EtOAc for three times (3.0 mL 3). After removal of volatiles under a reduced pressure, the residue was diluted with CH2Cl2 (4.0 mL) and then n-docosane (62.1 mg, 0.2 mmol) was added as an internal standard for GC analysis. After GC and GCeMS analyses of the reaction mixture, volatiles were removed under a reduced pressure, and the residue was then subjected to silica gel column chromatography [eluting with petroleum ether and then with a mixture of petroleum ether and ethyl acetate (100:1e50:1)] to afford 4-methyl-2-phenylquinazoline (3a) (69.6 mg, 0.32 mmol, 63percent) as white solid. The GC analysis of the reaction mixture disclosed the formation of 3a in 65percent GC yield.
Reference: [1] Tetrahedron, 2012, vol. 68, # 46, p. 9364 - 9370
  • 2
  • [ 67-56-1 ]
  • [ 2142-69-0 ]
  • [ 700-46-9 ]
YieldReaction ConditionsOperation in experiment
17% at 120℃; for 6 h; General procedure: 2'-Bromoacetophenone (1a) (100.0 mg, 0.5mmol), benzyl alcohol (5a) (325.0mg,1.5mmol), CuCl (5.0mg, 0.05mmol), DTBP (365.0mg, 1.25 mmol), and 25percent aqueous ammonia (0.5 mL) were placed in a thick-walled Pyrex screw-captube(25mL), and the tube was capped and the mixture heated in an oil bath at 120 C with stirring for 6 h. After the reaction mixture was cooled to room temperature, the workup and isolation of the products were essentially similar to the procedure above-mentioned. Compound 3a was obtained as white solid in 65percent (71.5 mg, 0.33 mmol), and the GC analysis of the reaction mixture disclosed the formation of 3a in 66percent GC yield.
Reference: [1] Tetrahedron, 2012, vol. 68, # 46, p. 9364 - 9370
  • 3
  • [ 5257-06-7 ]
  • [ 700-46-9 ]
Reference: [1] Patent: GB425609, 1933, ,
[2] Journal of the American Chemical Society, 1951, vol. 73, p. 5777
[3] Journal of the Chemical Society, 1952, p. 1924
[4] Organic and Biomolecular Chemistry, 2013, vol. 11, # 37, p. 6246 - 6249
[5] Helvetica Chimica Acta, 2014, vol. 97, # 6, p. 822 - 829
  • 4
  • [ 521270-78-0 ]
  • [ 700-46-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 10, p. 1938 - 1942
  • 5
  • [ 551-93-9 ]
  • [ 122-51-0 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 4, p. 1253 - 1259
  • 6
  • [ 551-93-9 ]
  • [ 77287-34-4 ]
  • [ 700-46-9 ]
Reference: [1] Molecules, 2005, vol. 10, # 9, p. 1190 - 1196
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 396 - 397
  • 7
  • [ 253-82-7 ]
  • [ 77287-34-4 ]
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Reference: [1] Journal of Organometallic Chemistry, 1995, vol. 494, # 12, p. 229 - 234
  • 8
  • [ 126994-72-7 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
  • 9
  • [ 1644428-71-6 ]
  • [ 700-46-9 ]
Reference: [1] Helvetica Chimica Acta, 2014, vol. 97, # 6, p. 822 - 829
  • 10
  • [ 77632-23-6 ]
  • [ 700-46-9 ]
  • [ 99-94-5 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 4, p. 1139 - 1144
  • 11
  • [ 98512-47-1 ]
  • [ 700-46-9 ]
  • [ 65-85-0 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1985, vol. 33, # 3, p. 950 - 961
  • 12
  • [ 126994-73-8 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
  • 13
  • [ 5257-06-7 ]
  • [ 700-46-9 ]
  • [ 551-93-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 2295 - 2304
  • 14
  • [ 1221-88-1 ]
  • [ 700-46-9 ]
  • [ 65-85-0 ]
Reference: [1] Tetrahedron, 1986, vol. 42, # 4, p. 1139 - 1144
  • 15
  • [ 253-82-7 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
[2] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
[3] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
[4] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
  • 16
  • [ 92736-32-8 ]
  • [ 700-46-9 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1985, vol. 33, # 3, p. 950 - 961
[2] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
  • 17
  • [ 551-93-9 ]
  • [ 700-46-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 37, p. 6246 - 6249
  • 18
  • [ 104548-10-9 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
[2] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
  • 19
  • [ 874497-50-4 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[2] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
  • 20
  • [ 98512-47-1 ]
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Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
  • 21
  • [ 126994-62-5 ]
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Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
  • 22
  • [ 126994-65-8 ]
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Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
  • 23
  • [ 92736-33-9 ]
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Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, p. 1313 - 1316
  • 24
  • [ 5190-68-1 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[2] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[3] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
  • 25
  • [ 36926-85-9 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
[2] Journal of Organic Chemistry, 1951, vol. 16, p. 1669,1680
  • 26
  • [ 1644428-63-6 ]
  • [ 700-46-9 ]
Reference: [1] Helvetica Chimica Acta, 2014, vol. 97, # 6, p. 822 - 829
  • 27
  • [ 106795-49-7 ]
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Reference: [1] Helvetica Chimica Acta, 2014, vol. 97, # 6, p. 822 - 829
  • 28
  • [ 17583-40-3 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 2395 - 2401
  • 29
  • [ 20627-73-0 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1995, vol. 494, # 12, p. 229 - 234
  • 30
  • [ 552-89-6 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1995, vol. 494, # 12, p. 229 - 234
  • 31
  • [ 76051-72-4 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
  • 32
  • [ 1239313-35-9 ]
  • [ 700-46-9 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 25, p. 4469 - 4473
  • 33
  • [ 126994-71-6 ]
  • [ 700-46-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
[2] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1357 - 1372
  • 34
  • [ 10501-56-1 ]
  • [ 64-17-5 ]
  • [ 75-03-6 ]
  • [ 700-46-9 ]
  • [ 103042-82-6 ]
Reference: [1] Yakugaku Zasshi, 1957, vol. 77, p. 507,510[2] Chem.Abstr., 1957, p. 14744
  • 35
  • [ 700-46-9 ]
  • [ 933747-26-3 ]
Reference: [1] Australian Journal of Chemistry, 2009, vol. 62, # 3, p. 275 - 286
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