1455-20-5|2-Butylthiophene| Ambeed

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Structure of 1455-20-5

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Quality Control of [ 1455-20-5 ] Purity: 98% SDS Specification

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Product Details of [ 1455-20-5 ]

CAS No. :	1455-20-5
Formula :	C₈H₁₂S
M.W :	140.25
SMILES Code :	CCCCC1=CC=CS1
MDL No. :	MFCD00022534
InChI Key :	MNDZHERKKXUTOE-UHFFFAOYSA-N
Pubchem ID :	73818

Safety of [ 1455-20-5 ]

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

Computational Chemistry of [ 1455-20-5 ] Show Less

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 ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	28.24 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.49
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.77
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.09
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.6
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.92
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.17

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.3
Solubility	0.0707 mg/ml ; 0.000504 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-4.06
Solubility	0.0123 mg/ml ; 0.0000878 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.24
Solubility	0.0807 mg/ml ; 0.000575 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-4.48 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<2.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.92

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 1~54

1
[ 188290-36-0 ]
[ 109-65-9 ]
[ 1455-20-5 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: To 80 mL ice cold solution of THF/hexane mixture (1 : 0.6), n-butyl lithium (25.0 mmol) was carefully added then 20.0 mmol thiophene was introduced dropwise at 0 C. The solution was allowed to stand at room temperature and 1-bromobutane (20.0 mmol) or dibromobutane was added quickly and temperature of the solution was raised to 50 C and kept at this temperature for a further half hour. Ice cold water was added to the above reaction mixture with thorough stirring. The aqueous layer was separated. Further extraction was done using diethyl ether and finally the product was dried over anhydrous MgSO4. The solution was concentrated in a rotary evaporator to afford the crude product.

References: [1]Journal of the American Chemical Society,2006,vol. 128,p. 2336 - 2345.
[2]Chemical Communications,2015,vol. 51,p. 3842 - 3845.
[3]Tetrahedron,2007,vol. 63,p. 5437 - 5449.
[4]Patent: WO2006/22040,2006,A1 .Location in patent: Page/Page column 16.
[5]Patent: US2609375,1951, .
[6]Tetrahedron Letters,2007,vol. 48,p. 779 - 784.
[7]Journal of Coordination Chemistry,2016,vol. 69,p. 2015 - 2023.

2
[ 188290-36-0 ]
[ 106-99-0 ]
[ 1455-20-5 ]

References: [1]Journal of the American Chemical Society,1951,vol. 73,p. 5173.

3
[ 1003-09-4 ]
[ 693-03-8 ]
[ 188290-36-0 ]
[ 1455-20-5 ]

References: [1]Tetrahedron,1982,vol. 38,p. 3347 - 3354.

4
[ 1455-20-5 ]
[ 14721-66-5 ]
1-(5-Butyl-thiophen-2-yl)-3,7,11,15-tetramethyl-hexadecan-1-one [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1989,p. 1105 - 1107.

5
[ 1455-20-5 ]
[ 124-38-9 ]
[ 63068-74-6 ]

References: [1]Molecular Crystals and Liquid Crystals (1969-1991),1990,vol. 193,p. 167 - 170.
[2]Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie,1983,vol. 38,p. 1669 - 1677.

6
[ 1455-20-5 ]
[ 90388-37-7 ]
1,3,8,10-tetrachloro-5a,6a,12a,12b-tetrahydro-5a-n-butyl-7,13-bis(4-nitrobenzoyl)-7H,13H-thieno<2,3-b:4,5-b'>bis<1,4>benzoxazine [ No CAS ]

References: [1]Heterocycles,1993,vol. 35,p. 1125 - 1140.

7
[ 1455-20-5 ]
[ 1490-25-1 ]
[ 118793-66-1 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 257 - 258.

8
[ 693-03-8 ]
[ 3141-27-3 ]
[ 188290-36-0 ]
[ 1455-20-5 ]

References: [1]Tetrahedron,1982,vol. 38,p. 3347 - 3354.

9
[ 111-65-9 ]
[ 554-14-3 ]
[ 872-55-9 ]
[ 1551-27-5 ]
[ 638-02-8 ]
[ 1455-20-5 ]
[ 40323-88-4 ]

References: [1]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1985,vol. 34,p. 2489 - 2492.
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1985,p. 2690 - 2693.

10
[ 1455-20-5 ]
[ 79099-07-3 ]
[ 622387-00-2 ]

Yield	Reaction Conditions	Operation 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 (230 mL), washed with brine (250 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].

References: [1]Patent: US2005/9838,2005,A1 .Location in patent: Page 136.
[2]Patent: US2005/209278,2005,A1 .

11
[ 1455-20-5 ]
[ 119072-54-7 ]
2,6-dimethyl-1-(5-butyl-2-thienylmethylidenamino)benzene [ No CAS ]

References: [1]Organic Letters,2007,vol. 9,p. 3351 - 3353.

12
[ 1455-20-5 ]
[ 944243-47-4 ]

References: [1]Tetrahedron,2007,vol. 63,p. 5437 - 5449.

13
[ 1455-20-5 ]
[ 944243-51-0 ]

References: [1]Tetrahedron,2007,vol. 63,p. 5437 - 5449.

14
[ 1455-20-5 ]
[ 944243-55-4 ]

References: [1]Tetrahedron,2007,vol. 63,p. 5437 - 5449.

15
[ 1455-20-5 ]
[ 944243-44-1 ]

References: [1]Tetrahedron,2007,vol. 63,p. 5437 - 5449.

16
[ 1455-20-5 ]
[ 925899-24-7 ]

References: [1]Tetrahedron Letters,2007,vol. 48,p. 779 - 784.

17
[ 1455-20-5 ]
3,3'-bis(5-butylthiophen-2-yl)-1,1'-bibenzo[c]thiophene [ No CAS ]

References: [1]Tetrahedron Letters,2007,vol. 48,p. 779 - 784.

18
[ 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 ]

References: [1]Tetrahedron Letters,2007,vol. 48,p. 779 - 784.

19
[ 1455-20-5 ]
[ 141580-92-9 ]

References: [1]Journal of the American Chemical Society,2006,vol. 128,p. 2336 - 2345.

20
[ 1455-20-5 ]
[ 431060-01-4 ]

References: [1]Journal of the American Chemical Society,2006,vol. 128,p. 2336 - 2345.

21
[ 1455-20-5 ]
5,5''-bis(5-butyl-2-thienylethynyl)-[2,2':5',2'']-terthiophene [ No CAS ]

References: [1]Journal of the American Chemical Society,2006,vol. 128,p. 2336 - 2345.

22
[ 1455-20-5 ]
C₁₄H₁₅BBr₂OS [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2001,vol. 364,p. 881 - 888.

23
[ 1455-20-5 ]
[ 1042318-42-2 ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2001,vol. 364,p. 881 - 888.
[2]Journal of Materials Chemistry,2002,vol. 12,p. 2706 - 2721.

24
[ 1455-20-5 ]
4-(5-butyl-thiophen-2-yl)-phenol [ No CAS ]

25
[ 1455-20-5 ]
2-Butyl-5-{4-[((2E,4E)-hexa-2,4-dienyl)oxy]-phenyl}-thiophene [ No CAS ]

References: [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,2001,vol. 364,p. 881 - 888.

26
[ 1455-20-5 ]
(2E,4E)-Hexa-2,4-dienoic acid 4-(5-butyl-thiophen-2-yl)-phenyl ester [ No CAS ]

27
[ 1455-20-5 ]
(E)-Hex-2-enoic acid 4-(5-butyl-thiophen-2-yl)-phenyl ester [ No CAS ]

28
[ 1455-20-5 ]
1,3,5-tris[5-(2-butylthienyl)]benzene [ No CAS ]

References: [1]European Journal of Organic Chemistry,2004,p. 4003 - 4013.

29
[ 1455-20-5 ]
5-pentyl-thiophene-2-carboxylic acid 4-(5-butyl-thiophen-2-yl)-phenyl ester [ No CAS ]

References: [1]Journal of Materials Chemistry,2002,vol. 12,p. 2706 - 2721.

30
[ 1455-20-5 ]
[2,3,4,4a,5,6,10,10a-octahydro-7-(5-n-butyl-2-thienyl)-2-anthrylidene]methanedicarbonitrile [ No CAS ]

References: [1]Chemistry - A European Journal,2002,vol. 8,p. 1573 - 1590.

31
[ 1455-20-5 ]
(5aR,11bS)-2-Butyl-9,10-dimethoxy-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene [ No CAS ]