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[ CAS No. 37663-46-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 37663-46-0
Chemical Structure| 37663-46-0
Chemical Structure| 37663-46-0
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Product Details of [ 37663-46-0 ]

CAS No. :37663-46-0 MDL No. :MFCD11045415
Formula : C12H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RNMPNVBLQHYANU-UHFFFAOYSA-N
M.W : 203.24 Pubchem ID :9834255
Synonyms :

Calculated chemistry of [ 37663-46-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.48
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 0.95
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.04 mg/ml ; 0.00512 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.01 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0377 mg/ml ; 0.000185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 37663-46-0 ]

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

Application In Synthesis of [ 37663-46-0 ]

* 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 [ 37663-46-0 ]
  • Downstream synthetic route of [ 37663-46-0 ]

[ 37663-46-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 3612-20-2 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
[2] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
  • 2
  • [ 37663-42-6 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
  • 3
  • [ 93-98-1 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
  • 4
  • [ 54596-21-3 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
  • 5
  • [ 54595-99-2 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
  • 6
  • [ 32664-13-4 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
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