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[ CAS No. 52178-50-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52178-50-4
Chemical Structure| 52178-50-4
Chemical Structure| 52178-50-4
Structure of 52178-50-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52178-50-4 ]

CAS No. :52178-50-4 MDL No. :MFCD00189379
Formula : C9H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UVSBCUAQEZINCQ-UHFFFAOYSA-N
M.W : 164.16 Pubchem ID :639145
Synonyms :

Calculated chemistry of [ 52178-50-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.11
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.739 mg/ml ; 0.0045 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.384 mg/ml ; 0.00234 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.634 mg/ml ; 0.00386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 52178-50-4 ]

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 [ 52178-50-4 ]

* 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 [ 52178-50-4 ]
  • Downstream synthetic route of [ 52178-50-4 ]

[ 52178-50-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 52178-50-4 ]
  • [ 24589-99-9 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 23, p. 6280 - 6283
  • 2
  • [ 52178-50-4 ]
  • [ 67853-03-6 ]
YieldReaction ConditionsOperation in experiment
57% at 20℃; for 2 h; Step 1: 3-Hydroxymethyl-benzoic acid methyl ester Methyl 3-formylbenzoate (1.64 g, 10.0 mmol) was dissolved in acetic acid (30 mL), and zinc (3.9 g, 60 mmol) was added to this solution at it. It was then allowed to stir at rt for 2 h. The resulting solid was filtered and poured into IN HC1 (100 mL). The mixture was extracted with DCM (2x). The combined organic layers were then concentrated and the crude product was purified on silica gel to give 3-hydroxymethyl-benzoic acid methyl ester (0.94 g, 57percent).
Reference: [1] Patent: WO2015/2994, 2015, A2, . Location in patent: Paragraph 00150
[2] Organic and Biomolecular Chemistry, 2014, vol. 12, # 30, p. 5781 - 5788
[3] Tetrahedron Letters, 2015, vol. 56, # 48, p. 6772 - 6776
  • 3
  • [ 52178-50-4 ]
  • [ 136279-23-7 ]
Reference: [1] Patent: WO2015/2994, 2015, A2,
  • 4
  • [ 52178-50-4 ]
  • [ 1044920-98-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 888 - 896
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