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[ CAS No. 3470-46-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3470-46-0
Chemical Structure| 3470-46-0
Chemical Structure| 3470-46-0
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Product Details of [ 3470-46-0 ]

CAS No. :3470-46-0 MDL No. :MFCD01763813
Formula : C11H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QSQVJZPPZDEILK-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :2818493
Synonyms :

Calculated chemistry of [ 3470-46-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.25
TPSA : 54.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.08 mg/ml ; 0.00566 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.95 mg/ml ; 0.005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.322 mg/ml ; 0.00169 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3470-46-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3470-46-0 ]

* 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 [ 3470-46-0 ]
  • Downstream synthetic route of [ 3470-46-0 ]

[ 3470-46-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 144464-66-4 ]
  • [ 3470-46-0 ]
YieldReaction ConditionsOperation in experiment
100% With water; lithium hydroxide In methanol at 20℃; for 1 h; Compound 10-3 (320 mg, 1.57 mmol) was dissolved in 6 mL of methanol and 3 mL of water,Lithium hydroxide (331 mg, 7.88 mmol) was added,The mixture was stirred at room temperature for 1 hour,TLC showed complete reaction,Add 1N hydrochloric acid to adjust pH = 5,Spin dry,Ethyl acetate was extracted twice (50 mL)The ethyl acetate layer was combined,Rotary evaporation to give a white solid(310 mg, 100percent).
Reference: [1] Patent: CN104844471, 2017, B, . Location in patent: Paragraph 0186; 0187; 0188
  • 2
  • [ 90401-84-6 ]
  • [ 3470-46-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 1, p. 130 - 151
[2] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
[3] Patent: US7115750, 2006, B1, . Location in patent: Page/Page column 163-164
  • 3
  • [ 3470-53-9 ]
  • [ 3470-46-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 1, p. 130 - 151
[2] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
  • 4
  • [ 144464-64-2 ]
  • [ 3470-46-0 ]
Reference: [1] Patent: CN104844471, 2017, B,
  • 5
  • [ 3470-50-6 ]
  • [ 3470-46-0 ]
Reference: [1] Patent: CN104844471, 2017, B,
  • 6
  • [ 50878-03-0 ]
  • [ 3470-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 70 - 76
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