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[ CAS No. 1530-32-1 ] {[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+
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Chemical Structure| 1530-32-1
Chemical Structure| 1530-32-1
Structure of 1530-32-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1530-32-1 ]

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Product Details of [ 1530-32-1 ]

CAS No. :1530-32-1 MDL No. :MFCD00011838
Formula : C20H20BrP Boiling Point : -
Linear Structure Formula :- InChI Key :JHYNXXDQQHTCHJ-UHFFFAOYSA-M
M.W : 371.25 Pubchem ID :73727
Synonyms :

Calculated chemistry of [ 1530-32-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.75
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.6
Log Po/w (XLOGP3) : 4.74
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 5.96
Log Po/w (SILICOS-IT) : 5.11
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.47
Solubility : 0.00126 mg/ml ; 0.00000339 mol/l
Class : Moderately soluble
Log S (Ali) : -4.76
Solubility : 0.00652 mg/ml ; 0.0000176 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.33
Solubility : 0.00000174 mg/ml ; 0.0000000047 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.6

Safety of [ 1530-32-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P273-P270-P264-P280-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P302+P352+P312-P405 UN#:2811
Hazard Statements:H301-H312-H315-H319-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1530-32-1 ]

* 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 [ 1530-32-1 ]

[ 1530-32-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 441-38-3 ]
  • [ 1530-32-1 ]
  • 1-hydroxy-1,2-diphenyl-2-N-ethyliminoethane [ No CAS ]
  • (4,5-diphenyl-3,4,5-trihydro-1-ethylpyrrole-2-ylidene)triphenylphosphorane [ No CAS ]
  • 2
  • [ 4903-09-7 ]
  • [ 1530-32-1 ]
  • [ 6396-53-8 ]
  • (E)-2-chloro-4-(1'-propenyl)anisole [ No CAS ]
  • 3
  • [ 32024-15-0 ]
  • [ 1530-32-1 ]
  • [ 7306-46-9 ]
  • 5-[(Z)-3-(3,4-Dimethoxy-phenyl)-2-methyl-propenyl]-1-iodo-2,3-dimethoxy-benzene [ No CAS ]
  • 4
  • [ 1530-32-1 ]
  • [ 134221-52-6 ]
  • 4-chloro-2,6-dimethoxy-5-[(1Z)-prop-1-en-1-yl]pyrimidine [ No CAS ]
  • [ 1000680-89-6 ]
  • 5
  • [ 40359-32-8 ]
  • [ 1530-32-1 ]
  • [ 1369494-81-4 ]
  • [ 1369494-77-8 ]
  • 6
  • [ 689291-89-2 ]
  • [ 1530-32-1 ]
  • [ 1416476-22-6 ]
  • 7
  • [ 1530-32-1 ]
  • [ 147959-19-1 ]
  • (S)-tert-butyl 4-(but-2-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.81 g Ethyl 21b (5.60g) of THF (25.2 ml) suspension, round the leucorrhea the, 2.69 Mn-butyl lithium-hexane solution (7.0 ml) adding an, 30 minutes in the round the leucorrhea stirring section. Reaction solution at a, process obtained in a 4 (S)-tert-butyl 2,2-dimethyl-4 - (2-oxo ethyl) oxazolidine-3-carboxylate (3.06g) THF (3.06 ml) of solution, are added to the round the leucorrhea, adaptation stirring time 14 at room temperature. Adding of cyclohexane to reaction solution at a, know one filtration insoluble, = 2/1-hexanediol THF a washing of section. Filtrate of decompressing concentrated within, obtained residue silica gel chromatography (developing solvent: hexane/acetic acid ethyl) for purifying the, title compound 1.81g is obtained.
1.81 g A 2.69 M n-butyllithium-hexane solution (7.0 ml) was added to a suspension of ethyltriphenylphosphonium bromide (5.60 g) in THF (25.2 ml) under ice-cooling, and the mixture was stirred for 30 minutes under ice-cooling. A solution of the <strong>[147959-19-1](S)-tert-butyl 2,2-dimethyl-4-(2-oxoethyl)oxazolidine-3-carboxylate</strong> (3.06 g) obtained in Step 4 in THF (3.06 ml) was added to the reaction mixture under ice-cooling, and the mixture was stirred for 14 hours at room temperature. Hexane was added to the reaction mixture, and the insoluble matter was filtered off, followed by washing with THF-hexane=2/1. The filtrate was concentrated under reduced pressure. The resulting residue was purified by silica gel chromatography (developing solvent: hexane/ethyl acetate), thereby obtaining the title compound (1.81 g).
  • 8
  • [ 935-99-9 ]
  • [ 1530-32-1 ]
  • C10H10BrCl [ No CAS ]
  • C10H10BrCl [ No CAS ]
  • 9
  • [ 1530-32-1 ]
  • [ 167366-05-4 ]
  • 4-bromo-2-(prop-1-en-1-yl)thiazole [ No CAS ]
  • 10
  • [ 28785-06-0 ]
  • [ 1530-32-1 ]
  • 4-propyl-β-methyl styrene [ No CAS ]
  • 11
  • [ 1530-32-1 ]
  • [ 65464-21-3 ]
  • [ 15707-34-3 ]
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