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[ CAS No. 72035-46-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72035-46-2
Chemical Structure| 72035-46-2
Structure of 72035-46-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72035-46-2 ]

CAS No. :72035-46-2 MDL No. :MFCD00025822
Formula : C17H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WXTLYNYQEYBSHU-UHFFFAOYSA-N
M.W : 267.32 Pubchem ID :317203
Synonyms :

Calculated chemistry of [ 72035-46-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.24
TPSA : 42.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.95
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0402 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (Ali) : -4.08
Solubility : 0.0222 mg/ml ; 0.000083 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.71
Solubility : 0.000521 mg/ml ; 0.00000195 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 72035-46-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 72035-46-2 ]

* 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 [ 72035-46-2 ]
  • Downstream synthetic route of [ 72035-46-2 ]

[ 72035-46-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 52565-72-7 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 10, p. 2418 - 2421
  • 2
  • [ 104-47-2 ]
  • [ 105-13-5 ]
  • [ 72035-46-2 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 10, p. 9226 - 9231
  • 3
  • [ 2746-25-0 ]
  • [ 104-47-2 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 1, p. 528 - 537
  • 4
  • [ 104-01-8 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 10, p. 2418 - 2421
  • 5
  • [ 32383-67-8 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 10, p. 2418 - 2421
  • 6
  • [ 93330-31-5 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 10, p. 2418 - 2421
  • 7
  • [ 693775-74-5 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 10, p. 2418 - 2421
  • 8
  • [ 6443-74-9 ]
  • [ 72035-46-2 ]
Reference: [1] Patent: WO2018/49094, 2018, A1, . Location in patent: Page/Page column 36; 37
  • 9
  • [ 63785-34-2 ]
  • [ 72035-46-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 171 - 173
[2] Journal of Medicinal Chemistry, 2001, vol. 44, # 24, p. 4230 - 4251
[3] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 171 - 173
[4] Australian Journal of Chemistry, 1974, vol. 27, p. 1731 - 1741
  • 10
  • [ 104-47-2 ]
  • [ 72035-46-2 ]
Reference: [1] Patent: WO2018/49094, 2018, A1,
  • 11
  • [ 123-11-5 ]
  • [ 72035-46-2 ]
Reference: [1] Patent: WO2018/49094, 2018, A1,
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