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[ CAS No. 120-51-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 120-51-4
Chemical Structure| 120-51-4
Chemical Structure| 120-51-4
Structure of 120-51-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 120-51-4 ]

Related Doc. of [ 120-51-4 ]

Alternatived Products of [ 120-51-4 ]

Product Details of [ 120-51-4 ]

CAS No. :120-51-4 MDL No. :MFCD00003075
Formula : C14H12O2 Boiling Point : -
Linear Structure Formula :C6H5CO2CH2C6H5 InChI Key :SESFRYSPDFLNCH-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :2345
Synonyms :
Phenylmethyl benzoate;Ascabiol;Benzoic acid benzyl ester;Scabitox;Novoscabin

Calculated chemistry of [ 120-51-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.21
TPSA : 26.3 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) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0239 mg/ml ; 0.000113 mol/l
Class : Soluble
Log S (Ali) : -4.22
Solubility : 0.0127 mg/ml ; 0.0000598 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00205 mg/ml ; 0.00000966 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 120-51-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P260-P263-P264-P270-P271-P273-P304+P340+P312-P308+P313-P391-P501 UN#:3082
Hazard Statements:H332-H362-H372-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 120-51-4 ]

* 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 [ 120-51-4 ]
  • Downstream synthetic route of [ 120-51-4 ]

[ 120-51-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 10575-94-7 ]
  • [ 120-51-4 ]
  • [ 1485-70-7 ]
  • [ 767-90-8 ]
  • [ 65-85-0 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 2640