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[ CAS No. 35071-17-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35071-17-1
Chemical Structure| 35071-17-1
Structure of 35071-17-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 35071-17-1 ]

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Product Details of [ 35071-17-1 ]

CAS No. :35071-17-1 MDL No. :MFCD00044579
Formula : C5H6N2S Boiling Point : -
Linear Structure Formula :- InChI Key :BVPHXTUEZOQIBS-UHFFFAOYSA-N
M.W : 126.18 Pubchem ID :854156
Synonyms :

Calculated chemistry of [ 35071-17-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.39
TPSA : 60.77 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) : -7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.64
Solubility : 28.8 mg/ml ; 0.228 mol/l
Class : Very soluble
Log S (Ali) : 0.05
Solubility : 143.0 mg/ml ; 1.13 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.11
Solubility : 0.984 mg/ml ; 0.0078 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 35071-17-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 35071-17-1 ]

* 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 [ 35071-17-1 ]
  • Downstream synthetic route of [ 35071-17-1 ]

[ 35071-17-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 35071-17-1 ]
  • [ 59215-36-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
  • 2
  • [ 35071-17-1 ]
  • [ 77166-01-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
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