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[ CAS No. 931-63-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 931-63-5
Chemical Structure| 931-63-5
Chemical Structure| 931-63-5
Structure of 931-63-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 931-63-5 ]

CAS No. :931-63-5 MDL No. :MFCD00234104
Formula : C5H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YLZYSVYZMDJYOT-UHFFFAOYSA-N
M.W : 110.11 Pubchem ID :136730
Synonyms :

Calculated chemistry of [ 931-63-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.52
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 7.68 mg/ml ; 0.0697 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 32.9 mg/ml ; 0.298 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.72
Solubility : 2.11 mg/ml ; 0.0192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 931-63-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:N/A
Hazard Statements:H319-H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 931-63-5 ]

* 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 [ 931-63-5 ]
  • Downstream synthetic route of [ 931-63-5 ]

[ 931-63-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 931-63-5 ]
  • [ 7504-94-1 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 3478,3481
  • 2
  • [ 931-63-5 ]
  • [ 25902-86-7 ]
Reference: [1] Heterocycles, 2005, vol. 65, # 5, p. 1079 - 1097
  • 3
  • [ 931-63-5 ]
  • [ 101803-06-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 4, p. 669 - 676
  • 4
  • [ 931-63-5 ]
  • [ 109-94-4 ]
  • [ 164738-44-7 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 12, p. 3781 - 3786
  • 5
  • [ 931-63-5 ]
  • [ 75-36-5 ]
  • [ 1056174-56-1 ]
YieldReaction ConditionsOperation in experiment
97% With cetyltrimethylammonim bromide; cetyltrimethylammonium chloride In 1,2-dichloro-ethane at 70℃; for 0.0833333 h; Microwave irradiation; Micellar solution General procedure: The mixture of anisole(1c, 0.216 mg, 2 mmol) and acetyl chloride (2a, 0.157 mg, 2 mmol) was treated with CTAB/CTAC, (0.001 mol), in dichloroethane and the resulting reaction mixture was heated in a controlled microwave synthesizer (BiotageInitiator+SP Wave model (0.200W at 2.45 GHz, capped at 60W duringsteady state) for 5 min (attains temperature 100 C and 2 bar pressure). The final product (3o) was isolated by absorbing the reaction mixture into silica geland purifying it by column chromatography using ethyl acetate–petroleumether as the eluent.
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 26, p. 3431 - 3436
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