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[ CAS No. 272-24-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 272-24-2
Chemical Structure| 272-24-2
Chemical Structure| 272-24-2
Structure of 272-24-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 272-24-2 ]

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Product Details of [ 272-24-2 ]

CAS No. :272-24-2 MDL No. :MFCD11110440
Formula : C6H4N2S Boiling Point : -
Linear Structure Formula :- InChI Key :DDWBRNXDKNIQDY-UHFFFAOYSA-N
M.W : 136.17 Pubchem ID :12225304
Synonyms :

Calculated chemistry of [ 272-24-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.41
TPSA : 54.02 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.541 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.692 mg/ml ; 0.00508 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.37 mg/ml ; 0.00272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 272-24-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 272-24-2 ]

* 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 [ 272-24-2 ]
  • Downstream synthetic route of [ 272-24-2 ]

[ 272-24-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 272-24-2 ]
  • [ 60703-80-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1976, p. 761 - 764
[2] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1968, vol. 267, p. 697 - 700
  • 2
  • [ 111079-22-2 ]
  • [ 272-24-2 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1986, vol. 34, # 7, p. 2719 - 2724
  • 3
  • [ 14080-59-2 ]
  • [ 272-24-2 ]
Reference: [1] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1968, vol. 266, p. 128 - 130
[2] Bulletin de la Societe Chimique de France, 1976, p. 761 - 764
[3] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1968, vol. 266, p. 128 - 130
  • 4
  • [ 14080-58-1 ]
  • [ 272-24-2 ]
Reference: [1] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1968, vol. 266, p. 128 - 130
[2] Bulletin de la Societe Chimique de France, 1976, p. 761 - 764
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