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[ CAS No. 1455-20-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Chemical Structure| 1455-20-5
Chemical Structure| 1455-20-5
Structure of 1455-20-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1455-20-5 ]

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Product Details of [ 1455-20-5 ]

CAS No. :1455-20-5 MDL No. :MFCD00022534
Formula : C8H12S Boiling Point : -
Linear Structure Formula :- InChI Key :MNDZHERKKXUTOE-UHFFFAOYSA-N
M.W : 140.25 Pubchem ID :73818
Synonyms :

Calculated chemistry of [ 1455-20-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.71
TPSA : 28.24 ?2

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) : -4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0707 mg/ml ; 0.000504 mol/l
Class : Soluble
Log S (Ali) : -4.06
Solubility : 0.0123 mg/ml ; 0.0000878 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.0807 mg/ml ; 0.000575 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.92

Safety of [ 1455-20-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P233-P242-P280-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1455-20-5 ]

* 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 [ 1455-20-5 ]

[ 1455-20-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1455-20-5 ]
  • [ 79099-07-3 ]
  • [ 622387-00-2 ]
YieldReaction ConditionsOperation in experiment
90.8% A tetrahydrofuran (80 mL) solution of <strong>[1455-20-5]2-<strong>[1455-20-5]n-butylthiophene</strong></strong> (Lancaster, 5.0 g, 35.7 mmol) was cooled to 0 C. under N2 and then slowly treated with 1.6 M n-butyl lithium (in hexanes) (24.3 mL, 38.9 mmol) over 10 min. After stirring at 0 C. for 45 min, the resulting mixture was cooled to ?78 C. and then treated with tert-butyl 4-oxo-1-piperidine carboxylate (6.46 g, 32.4 mmol) in THF (30 mL) over 10 min. After 30 min, the mixture was removed from the cold bath, stirred at ambient temperature for 2.5 hr, quenched with water (50 mL), and partitioned with diethyl ether (100 mL). The aqueous layer was separated and extracted with diethyl ether (50 mL). The combined organic layers were washed with 1:1 brine/water (2?30 mL), washed with brine (2?50 mL), dried over Na2SO4, filtered, and concentrated in vacuo. The resulting yellow oil was purified on silica, eluting with 4:1 hexanes/ethyl acetate to produce the product in the form of a clear, yellow oil (10.0 g, 90.8%). LC/MS m/z=362 [M+Na]
With n-butyllithium; In tetrahydrofuran; diethyl ether; Part A. Preparation of tert-butyl 4-(5-butylthien-2-yl)-4-hydroxypiperidine-1-carboxylate. A tetrahydrofuran (80 mL) solution of <strong>[1455-20-5]2-<strong>[1455-20-5]n-butylthiophene</strong></strong> (Lancaster, 5.0 g, 35.7 mmol) was cooled to 0 C. under N2 and then slowly treated with 1.6 M n-butyl lithium (in hexanes) (24.3 mL, 38.9 mmol) over 10 min. After stirring at 0 C. for 45 min, the resulting mixture was cooled to -78 C. and then treated with tert-butyl 4-oxo-1-piperidine carboxylate (6.46 g, 32.4 mmol) in THF (30 mL) over 10 min. After 30 min, the mixture was removed from the cold bath, stirred at ambient temperature for 2.5 hr, quenched with water (50 mL), and partitioned with diethyl ether (100 mL). The aqueous layer was separated and extracted with diethyl ether (50 mL). The combined organic layers were washed with 1:1 brine/water (2*30 mL), washed with brine (2*50 mL), dried over Na2SO4, filtered, and concentrated in vacuo. The resulting yellow oil was purified on silica, eluding with 4:1 hexanes/ethyl acetate to produce the product in the form of a clear, yellow oil (10.0 g, 90.8%). LC/MS m/z=362 [M+Na].
  • 2
  • [ 1455-20-5 ]
  • [ 119072-54-7 ]
  • 2,6-dimethyl-1-(5-butyl-2-thienylmethylidenamino)benzene [ No CAS ]
  • 3
  • [ 1455-20-5 ]
  • [ 944243-47-4 ]
  • 4
  • [ 1455-20-5 ]
  • [ 944243-51-0 ]
  • 5
  • [ 1455-20-5 ]
  • [ 944243-55-4 ]
  • 6
  • [ 1455-20-5 ]
  • [ 944243-44-1 ]
  • 7
  • [ 1455-20-5 ]
  • [ 925899-24-7 ]
  • 8
  • [ 1455-20-5 ]
  • 3,3'-bis(5-butylthiophen-2-yl)-1,1'-bibenzo[c]thiophene [ No CAS ]
  • 9
  • [ 1455-20-5 ]
  • 1-(5-butylhexylthiophen-2-yl)-3-(5-{5-[3-(5-butylthiophen-2-yl)-2-benzothiophen-1-yl]thiophen-2-yl}thiophen-2-yl)benzo[c]thiophene [ No CAS ]
  • 10
  • [ 1455-20-5 ]
  • [ 141580-92-9 ]
  • 11
  • [ 1455-20-5 ]
  • [ 431060-01-4 ]
  • 12
  • [ 1455-20-5 ]
  • 5,5''-bis(5-butyl-2-thienylethynyl)-[2,2':5',2'']-terthiophene [ No CAS ]
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