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[ CAS No. 2274-42-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2274-42-2
Chemical Structure| 2274-42-2
Structure of 2274-42-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2274-42-2 ]

CAS No. :2274-42-2 MDL No. :MFCD00014743
Formula : C3H5NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :FOTRKCAZUSJCQD-UHFFFAOYSA-N
M.W :119.14 Pubchem ID :75283
Synonyms :

Calculated chemistry of [ 2274-42-2 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 25.25
TPSA : 66.31 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) : -8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.27
Log Po/w (XLOGP3) : -1.42
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : -0.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.38
Solubility : 287.0 mg/ml ; 2.41 mol/l
Class : Highly soluble
Log S (Ali) : 0.53
Solubility : 404.0 mg/ml ; 3.39 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.63
Solubility : 27.7 mg/ml ; 0.233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.44

Safety of [ 2274-42-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2274-42-2 ]

* 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 [ 2274-42-2 ]
  • Downstream synthetic route of [ 2274-42-2 ]

[ 2274-42-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 2274-42-2 ]
  • [ 62020-09-1 ]
Reference: [1] Liebigs Annalen der Chemie, 1989, p. 1007 - 1016
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