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[ CAS No. 99-76-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99-76-3
Chemical Structure| 99-76-3
Structure of 99-76-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99-76-3 ]

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Product Details of [ 99-76-3 ]

CAS No. :99-76-3 MDL No. :MFCD00002352
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LXCFILQKKLGQFO-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :7456
Synonyms :
Methyl 4-hydroxybenzoate;Methyl p-hydroxybenzoate;Septos;Maseptol;Methyl parahydroxybenzoate;Nipagin
Chemical Name :Methyl 4-hydroxybenzoate

Calculated chemistry of [ 99-76-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.74
TPSA : 46.53 ?2

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.781 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.417 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.0 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 99-76-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P273-P272-P264-P280-P302+P352-P312-P362+P364-P333+P313 UN#:N/A
Hazard Statements:H303-H315-H317-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99-76-3 ]

* 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 [ 99-76-3 ]
  • Downstream synthetic route of [ 99-76-3 ]

[ 99-76-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 99-76-3 ]
  • [ 25978-74-9 ]
Reference: [1] Journal of Materials Chemistry C, 2016, vol. 4, # 19, p. 4269 - 4277
[2] Patent: US2012/184587, 2012, A1,
[3] Patent: WO2009/158393, 2009, A1,
  • 2
  • [ 99-76-3 ]
  • [ 499770-67-1 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 7, p. 2965 - 2983
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[ 99-76-3 ]

Chemical Structure| 1581694-95-2

A1230215[ 1581694-95-2 ]

Methyl 4-hydroxybenzoate-(ring-13C6)

Reason: Stable Isotope

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