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[ CAS No. 530-48-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 530-48-3
Chemical Structure| 530-48-3
Structure of 530-48-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 530-48-3 ]

Related Doc. of [ 530-48-3 ]

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Product Details of [ 530-48-3 ]

CAS No. :530-48-3 MDL No. :MFCD00008583
Formula : C14H12 Boiling Point : No data available
Linear Structure Formula :H2CC(C6H5)2 InChI Key :ZMYIIHDQURVDRB-UHFFFAOYSA-N
M.W : 180.25 Pubchem ID :10740
Synonyms :

Calculated chemistry of [ 530-48-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.02
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.58
Log Po/w (WLOGP) : 3.75
Log Po/w (MLOGP) : 5.24
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 4.07

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.00814 mg/ml ; 0.0000452 mol/l
Class : Moderately soluble
Log S (Ali) : -4.3
Solubility : 0.00895 mg/ml ; 0.0000497 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.36
Solubility : 0.000789 mg/ml ; 0.00000438 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.6

Safety of [ 530-48-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 UN#:3082
Hazard Statements:H302-H315-H318-H335-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 530-48-3 ]

* 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.

  • Downstream synthetic route of [ 530-48-3 ]

[ 530-48-3 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 530-48-3 ]
  • [ 22233-89-2 ]
  • [ 1118-69-0 ]
  • [ 24946-01-8 ]
  • [ 120007-33-2 ]
  • 2
  • [ 2286-54-6 ]
  • [ 530-48-3 ]
  • [ 119-61-9 ]
  • [ 3531-24-6 ]
  • 3
  • [ 530-48-3 ]
  • [ 22233-89-2 ]
  • [ 75-05-8 ]
  • [ 1118-69-0 ]
  • [ 24946-01-8 ]
  • [ 120007-33-2 ]
  • 4
  • [ 157736-57-7 ]
  • [ 530-48-3 ]
  • [ 7215-23-8 ]
  • 5
  • [ 530-48-3 ]
  • [ 1663-39-4 ]
  • [ 17407-09-9 ]
  • [ 102-92-1 ]
  • Polystyrene [ No CAS ]
  • Triblock copolymer: Polyisoprene-block-poly-(2-cinnamoylethyl methacrylate)-block-poly(tert-butyl acrylate); Mw (LS) [g/mol] 9.0E3; 1,4-PI 92 percent; Pi block Mw/Mn 1.05 [ No CAS ]
  • 6
  • [ 95080-93-6 ]
  • [ 530-48-3 ]
  • [ 163520-33-0 ]
  • 7
  • [ 530-48-3 ]
  • [ 17407-09-9 ]
  • [ 598-30-1 ]
  • [ 80-62-6 ]
  • poly(methyl methacrylate)-b-poly(2-hydroxyethyl methacrylate) block copolymer, block ratio: 26:5 kg/M, Mw = 24500, PDI = 1.05; monomer(s): methyl methacrylate; 2-[(trimethylsilyl)oxy]ethyl methacrylate; sec-butyl lithium; 1,1-diphenylethylene [ No CAS ]
  • 8
  • [ 530-48-3 ]
  • 4-nitro-benzene-<i>anti</i>-diazotate-(1) [ No CAS ]
  • [ 7477-77-2 ]
  • 9
  • [ 530-48-3 ]
  • [ 79069-15-1 ]
  • [ 883442-53-3 ]
YieldReaction ConditionsOperation in experiment
With N-iodo-succinimide; In acetonitrile; at 20℃; for 72h; [(S)-2-benzyloxy-1-(2-iodo-1,1-diphenylethoxymethyl)-ethyl]-carbamic acid tert-butyl ester Dissolve ((R)-2-benzyloxy-1-hydroxymethylethyl)-carbamic acid tert-butyl ester (1.0 g, 3.55 mmol) and 1,1-diphenylethylene (0.534 g, 2.96 mmol) in acetonitrile (20 mL). Add N-iodosuccinimide (0.800 g, 3.55 mmol) and stir at room temperature 72 hours. Pour into ethyl acetate and wash with saturated aqueous sodium chloride. Dry (magnesium sulfate), filter and concentrate. Purify on silica gel, eluding with 0:100 to 30:70 ethyl acetate:hexanes to give the desired compound. 1H-NMR (400 MHz, CDCl3) delta 7.37-7.21 (m, 15H), 5.04 (d, J=7.6 Hz, 2H), 4.13 (s, 3H), 4.04 (bs, 1H), 3.76-3.66 (m, 2H), 3.32-3.23 (m, 2H), 1.43 (s, 9H)
  • 10
  • [ 530-48-3 ]
  • [ 1663-39-4 ]
  • [ 17407-09-9 ]
  • PATB-block-poly(2-hydroxyethyl)methacrylate [ No CAS ]
  • 11
  • [ 530-48-3 ]
  • [ 626-35-7 ]
  • [ 163520-33-0 ]
  • 12
  • [ 530-48-3 ]
  • [ 516-09-6 ]
  • 1-hydroxy-6-methyl-4,4-diphenyl-2,3,8-trioxabicyclo[4.3.0]nonan-7-one [ No CAS ]
  • 13
  • [ 119-61-9 ]
  • C44H62ClIN2OPSi4Y [ No CAS ]
  • [ 530-48-3 ]
  • [ 24892-81-7 ]
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