[ CAS No. 6214-45-5 ] {[proInfo.proName]}

Name: 6214-45-5|(4-Butoxyphenyl)methanol|98%
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SKU: A365775
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Quality Control of [ 6214-45-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 6214-45-5 ]

CAS No. :	6214-45-5	MDL No. :	MFCD00004657
Formula :	C₁₁H₁₆O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGKNBDBZIKPUFM-UHFFFAOYSA-N
M.W :	180.24	Pubchem ID :	80346
Synonyms :

Calculated chemistry of [ 6214-45-5 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.48
TPSA :	29.46 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.538 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.333 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0487 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Safety of [ 6214-45-5 ]

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

Application In Synthesis of [ 6214-45-5 ]

* 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.

Upstream synthesis route of [ 6214-45-5 ]
Downstream synthetic route of [ 6214-45-5 ]

[ 6214-45-5 ] Synthesis Path-Upstream 1~1

1
[ 6214-45-5 ]
[ 5736-88-9 ]

Reference： [1] Journal of Organic Chemistry, 1999, vol. 64, # 16, p. 5832 - 5835

[ 6214-45-5 ] Synthesis Path-Downstream 1~63

1
[ 6214-45-5 ]
[ 40141-13-7 ]

Yield	Reaction Conditions	Operation in experiment
99%	With thionyl chloride; In dichloromethane;	Was synthesized following the same general procedure as that for the preparation of 4-ethoxybenzyl chloride; thionyl chloride (7.42 g, 69.2 mmol), <strong>[6214-45-5]4-butoxybenzyl alcohol</strong> (9.45 g, 52.4 mmol), CH2Cl2 (145 mL). Oil, 10.4 g (99%). 1H NMR (300 MHz, CDCl3) delta=7.28 (d, 2H, J=6.6 Hz), 6.86 (d, 2H, J=6.6 Hz), 4.56 (s, 2H), 3.95 (t, 2H, J=6.6 Hz), 1.76 (m, 2H), 1.48 (m, 2H), 0.97 (t, 3H, J=7.5 Hz). 13C NMR (75 MHz, CDCl3) delta=159.5, 130.2, 129.7, 114.9, 67.9, 46.6, 31.5, 19.4, 14.0.

Reference： [1]Patent: US2006/88499,2006,A1 .Location in patent: Page/Page column 45
[2]Journal of the Chemical Society. Perkin transactions I,1994,p. 447 - 460
[3]Journal of the American Chemical Society,2014,vol. 136,p. 16399 - 16410
[4]Patent: US2783277,1954,
[5]Journal of the Chemical Society. Perkin Transactions 2 (2001),1996,vol. 4,p. 713 - 718
[6]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2205 - 2208
[7]Patent: DE951274,1953,

2
[ 6214-45-5 ]
[ 98068-02-1 ]
[ 96506-80-8 ]

Reference： [1]Industrie Chimique Belge,1954,vol. 19,p. 1176,1181

4
[ 6214-45-5 ]
[ 2417-74-5 ]

Reference： [1]Journal of the Chemical Society,1965,vol. 65,p. 1829 - 1843
[2]Journal of Medicinal Chemistry,1989,vol. 32,p. 1757 - 1763

5
[ 6214-45-5 ]
[ 22699-14-5 ]
bis(4-n-butoxybenzyl) ether [ No CAS ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 5507 - 5508

6
[ 4906-25-6 ]
[ 6214-45-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1994,p. 447 - 460
[2]Journal of Agricultural and Food Chemistry,1995,vol. 43,p. 2974 - 2980
[3]Journal of Medicinal Chemistry,2008,vol. 51,p. 2954 - 2970

7
[ 5365-43-5 ]
[ 6214-45-5 ]

Reference： [1]Archiv der Pharmazie,1961,vol. 294 /66,p. 538 - 549

8
[ 6214-45-5 ]
[ 100-35-6 ]
[ 98562-78-8 ]

Reference： [1]Archiv der Pharmazie,1961,vol. 294 /66,p. 538 - 549

9
[ 96-76-4 ]
[ 6214-45-5 ]
2,4-di-tert-butyl-6-(4'-n-butoxybenzyl)phenol [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,1995,vol. 43,p. 2974 - 2980

10
[ 6214-45-5 ]
[ 223387-06-2 ]
3-(4-butoxy-benzyloxy)-2,4,5-trifluoro-6-nitro-phenol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 623 - 626

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In acetonitrile; for 16h;Reflux; Inert atmosphere;	General procedure: (0410) 0 4-(hydroxymethyl)phenol (200 mg, 1.611 mmol), 7 potassium carbonate (505 mg, 3.222 mmol), and 1 1-bromohexane (0.45 mL, 1.176 mmol) were added to acetonitrile (4 mL) under an argon atmosphere, and the resulting mixture was refluxed under heating for 16 hours. The mixture completely reacted was filtered to remove the solid, and then the filtrate was concentrated under reduced pressure. The concentrated solution was separated and purified with column chromatography (hexane/EtOAc=5/1, v/v) to obtain a target 2 compound (242 mg, 72.1%).(0411) 1H NMR (400 MHz, CDCl3) delta 7.15 (d, J=6.8 Hz, 2H), 6.79 (dd, J=6.6, 2.0 Hz, 1H), 4.45 (s, 2H), 3.86 (t, J=6.6 Hz, 2H), 2.67 (s, 1H), 1.70 (p, J=7.1Hz, 2H), 1.43-1.36 (m, 2H), 1.30-1.26 (m, 4H), 0.86 (t, J=7.0 Hz, 3H); 13C NMR (100 MHz, CDCl3) delta 158.68, 133.08, 128.58, 114.50, 68.08, 64.72, 31.52, 29.26, 25.74, 22.62, 14.03.

12
[ 6214-45-5 ]
[ 5736-88-9 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 5832 - 5835

13
[ 6214-45-5 ]
[ 112-55-0 ]
4-butoxybenzyl dodecyl sulfide [ No CAS ]

Reference： [1]Chemistry Letters,2002,p. 10 - 11

14
[ 524-38-9 ]
[ 6214-45-5 ]
[ 428455-37-2 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 805 - 810

15
[ 6214-45-5 ]
[ 221121-67-1 ]
2-(4-butoxy-benzylsulfanyl)-6-(2,6-dichloro-benzyl)-5-methyl-3H-pyrimidin-4-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 8000 - 8008

16
[ 6214-45-5 ]
[ 867168-88-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 805 - 810

17
[ 6214-45-5 ]
4-[(4-butoxy-benzyloxyimino)-methyl]-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 805 - 810

18
[ 6214-45-5 ]
5'-[2-(4-butoxy-benzyloxyimino)-1-hydroxymethyl-ethylcarbamoyl]-7,7'-dimethoxy-[4,4']bi[benzo[1,3]dioxolyl]-5-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 805 - 810

19
[ 6214-45-5 ]
[ 21038-25-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 805 - 810

20
[ 6214-45-5 ]
[ 38746-93-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2205 - 2208
[2]Journal of the American Chemical Society,2014,vol. 136,p. 16399 - 16410

21
[ 6214-45-5 ]
3-amino-4-(4-butoxy-phenyl)-thiophene-2-carboxylic acid methyl ester [ No CAS ]