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[ CAS No. 3653-34-7 ] {[proInfo.proName]}

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Chemical Structure| 3653-34-7
Chemical Structure| 3653-34-7
Structure of 3653-34-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3653-34-7 ]

CAS No. :3653-34-7 MDL No. :MFCD01863281
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MLYMSIKVLAPCAK-UHFFFAOYSA-N
M.W : 145.20 Pubchem ID :2733735
Synonyms :

Calculated chemistry of [ 3653-34-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.24
TPSA : 63.32 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) : -8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : -1.74
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.62
Solubility : 605.0 mg/ml ; 4.17 mol/l
Class : Highly soluble
Log S (Ali) : 0.92
Solubility : 1220.0 mg/ml ; 8.41 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.55
Solubility : 40.6 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 3653-34-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3653-34-7 ]

* 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 [ 3653-34-7 ]
  • Downstream synthetic route of [ 3653-34-7 ]

[ 3653-34-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 141-82-2 ]
  • [ 590-86-3 ]
  • [ 3653-34-7 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 2, p. 219 - 224
  • 2
  • [ 141-82-2 ]
  • [ 590-86-3 ]
  • [ 3653-34-7 ]
  • [ 41653-96-7 ]
Reference: [1] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
  • 3
  • [ 136918-14-4 ]
  • [ 51615-30-6 ]
  • [ 3653-34-7 ]
Reference: [1] Chimija chim.Technol.(NDVS), 1958, p. 545[2] Chem.Abstr., 1959, p. 2149
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