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[ CAS No. 694-59-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 694-59-7
Chemical Structure| 694-59-7
Chemical Structure| 694-59-7
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Product Details of [ 694-59-7 ]

CAS No. :694-59-7 MDL No. :MFCD00006194
Formula : C5H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :ILVXOBCQQYKLDS-UHFFFAOYSA-N
M.W : 95.10 Pubchem ID :12753
Synonyms :

Calculated chemistry of [ 694-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.6
TPSA : 25.46 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) : -7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : -1.2
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.31
Solubility : 46.8 mg/ml ; 0.492 mol/l
Class : Very soluble
Log S (Ali) : 1.16
Solubility : 1370.0 mg/ml ; 14.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.54
Solubility : 27.4 mg/ml ; 0.288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 694-59-7 ]

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 [ 694-59-7 ]

* 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 [ 694-59-7 ]
  • Downstream synthetic route of [ 694-59-7 ]

[ 694-59-7 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 694-59-7 ]
  • [ 14248-50-1 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1951, vol. 70, p. 581,587
[2] Journal of Organic Chemistry, 1953, vol. 18, p. 534,541
  • 2
  • [ 694-59-7 ]
  • [ 2044-73-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 305 - 309
  • 3
  • [ 694-59-7 ]
  • [ 1600-27-7 ]
  • [ 64-19-7 ]
  • [ 14305-17-0 ]
  • [ 25373-69-7 ]
Reference: [1] Yakugaku Zasshi, 1953, vol. 73, p. 823[2] Chem.Abstr., 1954, p. 9946
[3] Recueil des Travaux Chimiques des Pays-Bas, 1958, vol. 77, p. 343[4] Recueil des Travaux Chimiques des Pays-Bas, 1962, vol. 81, p. 124,127
  • 4
  • [ 694-59-7 ]
  • [ 626-05-1 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 2, p. 421 - 423
[2] Journal of Organic Chemistry, 2009, vol. 74, # 21, p. 8309 - 8313
  • 5
  • [ 694-59-7 ]
  • [ 110-86-1 ]
  • [ 142-08-5 ]
  • [ 2739-97-1 ]
  • [ 366-18-7 ]
  • [ 109-97-7 ]
Reference: [1] Heterocycles, 1990, vol. 31, # 5, p. 783 - 786
  • 6
  • [ 694-59-7 ]
  • [ 2859-68-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1987, vol. 333, p. 139 - 154
[2] Journal of Organometallic Chemistry, 1987, vol. 333, p. 139 - 154
  • 7
  • [ 694-59-7 ]
  • [ 274-87-3 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 7, p. 3249 - 3254
[2] Inorganic Chemistry, 2014, vol. 53, # 12, p. 6204 - 6223
[3] Journal of Organic Chemistry, 2006, vol. 71, # 25, p. 9540 - 9543
[4] Chemistry Letters, 1983, p. 1745 - 1748
  • 8
  • [ 694-59-7 ]
  • [ 4648-54-8 ]
  • [ 124-63-0 ]
  • [ 274-87-3 ]
  • [ 10090-05-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1985, vol. 58, # 8, p. 2419 - 2420
  • 9
  • [ 694-59-7 ]
  • [ 25813-25-6 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1951, vol. 70, p. 581,587
  • 10
  • [ 694-59-7 ]
  • [ 88284-48-4 ]
  • [ 33421-36-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
[2] Synthesis (Germany), 2015, vol. 46, # 4,
  • 11
  • [ 694-59-7 ]
  • [ 88284-48-4 ]
  • [ 33421-36-2 ]
  • [ 54168-07-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
  • 12
  • [ 694-59-7 ]
  • [ 73501-39-0 ]
  • [ 88284-48-4 ]
  • [ 33421-36-2 ]
  • [ 54168-07-9 ]
  • [ 1394900-26-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 34, p. 6834 - 6839
  • 13
  • [ 694-59-7 ]
  • [ 77086-38-5 ]
  • [ 1658-42-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 12, p. 3336 - 3339
  • 14
  • [ 694-59-7 ]
  • [ 77086-38-5 ]
  • [ 1658-42-0 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 12, p. 3336 - 3339
[2] Organic Letters, 2014, vol. 16, # 12, p. 3336 - 3339
  • 15
  • [ 694-59-7 ]
  • [ 13509-19-8 ]
Reference: [1] Journal of Organometallic Chemistry, 1997, vol. 544, # 2, p. 163 - 174
  • 16
  • [ 694-59-7 ]
  • [ 19235-88-2 ]
Reference: [1] Journal of Organometallic Chemistry, 1997, vol. 544, # 2, p. 163 - 174
  • 17
  • [ 288-13-1 ]
  • [ 694-59-7 ]
  • [ 25700-11-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 22, p. 5254 - 5257
[2] Organic Letters, 2011, vol. 13, # 7, p. 1840 - 1843
  • 18
  • [ 694-59-7 ]
  • [ 51953-18-5 ]
  • [ 64264-15-9 ]
  • [ 126126-58-7 ]
  • [ 126126-57-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 8, p. 1984 - 1986
  • 19
  • [ 694-59-7 ]
  • [ 86521-05-3 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 27, p. 3191 - 3194
  • 20
  • [ 694-59-7 ]
  • [ 83640-36-2 ]
Reference: [1] Patent: US4999364, 1991, A,
[2] Patent: US4866086, 1989, A,
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