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[ CAS No. 2602-85-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2602-85-9
Chemical Structure| 2602-85-9
Chemical Structure| 2602-85-9
Structure of 2602-85-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2602-85-9 ]

CAS No. :2602-85-9 MDL No. :MFCD08848199
Formula : C8H4N2S Boiling Point : -
Linear Structure Formula :- InChI Key :UYHQUNLVWOAJQW-UHFFFAOYSA-N
M.W :160.20 Pubchem ID :638560
Synonyms :

Calculated chemistry of [ 2602-85-9 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 44.34
TPSA : 64.92 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.325 mg/ml ; 0.00203 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.168 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.145 mg/ml ; 0.000904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 2602-85-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2602-85-9 ]

* 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 [ 2602-85-9 ]
  • Downstream synthetic route of [ 2602-85-9 ]

[ 2602-85-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 136-95-8 ]
  • [ 67-66-3 ]
  • [ 95-16-9 ]
  • [ 615-20-3 ]
  • [ 34263-66-6 ]
  • [ 2602-85-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1980, # 12, p. 4935 - 4953
[2] Journal of Chemical Research, Miniprint, 1980, # 12, p. 4935 - 4953
  • 2
  • [ 95-16-9 ]
  • [ 19158-51-1 ]
  • [ 4464-60-2 ]
  • [ 2602-85-9 ]
Reference: [1] Heterocycles, 1997, vol. 46, # 1, p. 443 - 450
  • 3
  • [ 2602-85-9 ]
  • [ 7724-12-1 ]
Reference: [1] Patent: US2011/224442, 2011, A1,
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