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[ CAS No. 3901-07-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 3901-07-3
Chemical Structure| 3901-07-3
Chemical Structure| 3901-07-3
Structure of 3901-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3901-07-3 ]

CAS No. :3901-07-3 MDL No. :MFCD00188501
Formula : C11H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VEZIKIAGFYZTCI-VMPITWQZSA-N
M.W : 192.21 Pubchem ID :641297
Synonyms :

Calculated chemistry of [ 3901-07-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.92
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.201 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.0729 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.389 mg/ml ; 0.00202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 3901-07-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3901-07-3 ]

* 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 [ 3901-07-3 ]
  • Downstream synthetic route of [ 3901-07-3 ]

[ 3901-07-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3901-07-3 ]
  • [ 13623-25-1 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 21, p. 2231 - 2256
  • 2
  • [ 3901-07-3 ]
  • [ 1929-29-9 ]
Reference: [1] Synthetic Communications, 1991, vol. 21, # 21, p. 2231 - 2256
  • 3
  • [ 634-36-6 ]
  • [ 3901-07-3 ]
  • [ 10385-36-1 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 15, p. 2783 - 2786
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