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[ CAS No. 1750-42-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1750-42-1
Chemical Structure| 1750-42-1
Structure of 1750-42-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1750-42-1 ]

CAS No. :1750-42-1 MDL No. :MFCD00038814
Formula : C3H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 84.08 Pubchem ID :-
Synonyms :
3-Aminoisoxazole

Calculated chemistry of [ 1750-42-1 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.91
TPSA : 52.05 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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 0.02
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.99
Solubility : 8.59 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 18.2 mg/ml ; 0.216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 14.3 mg/ml ; 0.17 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 1750-42-1 ]

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 [ 1750-42-1 ]

* 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 [ 1750-42-1 ]
  • Downstream synthetic route of [ 1750-42-1 ]

[ 1750-42-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 288-14-2 ]
  • [ 1750-42-1 ]
Reference: [1] Patent: US2003/130246, 2003, A1,
  • 2
  • [ 4554-16-9 ]
  • [ 1750-42-1 ]
Reference: [1] Monatshefte fuer Chemie, 1970, vol. 101, p. 1109 - 1122
  • 3
  • [ 7341-96-0 ]
  • [ 1750-42-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1966, vol. 14, # 11, p. 1277 - 1286
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