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[ CAS No. 73112-09-1 ] {[proInfo.proName]}

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Chemical Structure| 73112-09-1
Chemical Structure| 73112-09-1
Structure of 73112-09-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73112-09-1 ]

CAS No. :73112-09-1 MDL No. :MFCD07368148
Formula : C7H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XKTPVUNCEFBYHP-UHFFFAOYSA-N
M.W : 148.12 Pubchem ID :12535315
Synonyms :

Calculated chemistry of [ 73112-09-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.91
TPSA : 73.98 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.37
Solubility : 6.36 mg/ml ; 0.043 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.17 mg/ml ; 0.0281 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.46
Solubility : 5.09 mg/ml ; 0.0344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 73112-09-1 ]

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 [ 73112-09-1 ]

* 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 [ 73112-09-1 ]
  • Downstream synthetic route of [ 73112-09-1 ]

[ 73112-09-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 73112-09-1 ]
  • [ 4664-00-0 ]
Reference: [1] Helvetica Chimica Acta, 1951, vol. 34, p. 488,489
  • 2
  • [ 73112-09-1 ]
  • [ 4664-00-0 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1980, vol. 89, # 3, p. 205 - 232
  • 3
  • [ 75358-89-3 ]
  • [ 73112-09-1 ]
YieldReaction ConditionsOperation in experiment
64% With water; sodium hydroxide In methanol at 20℃; for 8 h; A mixture of ester 3(3.16 g, 19.5 mmol), MeOH (60 mL) and 1 M NaOH (22 mL) was stirred at r.t. for 8 h, and then concentrated in vacuo. The residue was diluted with H2O (20 mL) and CH2Cl2 (50 mL), and then the solution was acidified with 1M HCl under cooling. The resulting precipitate was collected, washed with H2O and hexane, and dried in vacuo.
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 15, p. 2285 - 2293
[2] Bulletin des Societes Chimiques Belges, 1980, vol. 89, # 3, p. 205 - 232
  • 4
  • [ 5860-70-8 ]
  • [ 73112-09-1 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1980, vol. 89, # 3, p. 205 - 232
[2] Synthesis (Germany), 2015, vol. 47, # 15, p. 2285 - 2293
  • 5
  • [ 55155-23-2 ]
  • [ 73112-09-1 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1980, vol. 89, # 3, p. 205 - 232
  • 6
  • [ 699-98-9 ]
  • [ 73112-09-1 ]
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 15, p. 2285 - 2293
  • 7
  • [ 55155-23-2 ]
  • [ 7664-41-7 ]
  • [ 73112-09-1 ]
Reference: [1] Helvetica Chimica Acta, 1951, vol. 34, p. 488,489
  • 8
  • [ 73112-09-1 ]
  • [ 124-63-0 ]
  • [ 75358-89-3 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1980, vol. 89, # 3, p. 205 - 232
  • 9
  • [ 73112-09-1 ]
  • [ 75358-89-3 ]
Reference: [1] Helvetica Chimica Acta, 1951, vol. 34, p. 488,489
  • 10
  • [ 186581-53-3 ]
  • [ 73112-09-1 ]
  • [ 75358-89-3 ]
Reference: [1] Helvetica Chimica Acta, 1951, vol. 34, p. 488,489
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