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[ CAS No. 104-21-2 ]

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3d Animation Molecule Structure of 104-21-2
Chemical Structure| 104-21-2
Chemical Structure| 104-21-2
Structure of 104-21-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104-21-2 ]

CAS No. :104-21-2 MDL No. :MFCD00038509
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HFNGYHHRRMSKEU-UHFFFAOYSA-N
M.W :180.20 g/mol Pubchem ID :7695
Synonyms :

Calculated chemistry of [ 104-21-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.8
TPSA : 35.53 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.01 mg/ml ; 0.00561 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.903 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.178 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 104-21-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104-21-2 ]

* 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 [ 104-21-2 ]
  • Downstream synthetic route of [ 104-21-2 ]

[ 104-21-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 631-61-8 ]
  • [ 105-13-5 ]
  • [ 104-21-2 ]
  • [ 2746-25-0 ]
YieldReaction ConditionsOperation in experiment
86% With N-Bromosuccinimide; triphenylphosphine In acetonitrile at 20℃; for 1.9 h; Cooling with ice General procedure: To a solution of Ph3P(OAc)2, was added 3-phenylpropanol (1 mmol, 0.137 mL). The progress of the reaction was monitored by TLC (Table 3, entry 2). After completion of the reaction (0.3 h) the reaction mixture was filtered to remove the precipitated NH4Br followed by evaporation of the solvent. Column chromatography of the crude mixture on silica gel using n-hexane/EtOAc (3:1) as the eluent gave 3-phenylpropyl acetate in 90percent yield (0.159 g).
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 14, p. 1813 - 1816
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