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Structure of 5635-98-3

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Quality Control of [ 5635-98-3 ] Purity: 98% SDS Specification

COA

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Product Details of [ 5635-98-3 ]

CAS No. :	5635-98-3
Formula :	C₈H₁₀O₂
M.W :	138.16
SMILES Code :	OC1=CC=CC=C1COC
English Name :	2-(Methoxymethyl)phenol
MDL No. :	MFCD14680991
InChI Key :	SSICPQZWCDZSQA-UHFFFAOYSA-N
Pubchem ID :	182079

Safety of [ 5635-98-3 ]

GHS Pictogram:
Signal Word:
Hazard Statements:
Precautionary Statements:
Class:
UN#:
Packing Group:

Computational Chemistry of [ 5635-98-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	1.0
Molar Refractivity	39.32
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	29.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.58
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	0.72
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.39
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.	1.21
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	1.67
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.31

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.46
Solubility	4.77 mg/ml ; 0.0345 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-0.92
Solubility	16.7 mg/ml ; 0.121 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-2.33
Solubility	0.654 mg/ml ; 0.00473 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.	-6.63 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	1.0
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<1.0
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)	1.01

Application In Synthesis of [ 5635-98-3 ]

* 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 [ 5635-98-3 ]

[ 5635-98-3 ] Synthesis Path-Downstream 1~71

1
[ 67-56-1 ]
[ 90-01-7 ]
[ 5635-98-3 ]

Yield	Reaction Conditions	Operation in experiment
98%	at 150℃; for 1.0h;Pyrex pressure bottle;	1. Synthesis of 2-methoxymethyl-phenol Il-a 2-Hydroxybenzyl alcohol (10 g, 80.55 mmol) is dissolved in dry methanol (150 mL) and transferred to a Pyrex pressure bottle which is internally threaded and fitted with a double o-ring screw cap. The mixture is then heated (150 C) for 1 h. Evaporation provides 10.8 g (98%) of a dark brown oil which is used directly in the next reaction; ^-NMR (500 MHz, CDC13); delta 3.42 (s, 3 H), 4.69 (s, 2 H), 6.8-7.22 (mm, 4 H), 7.78 (s, 1 H).
58%	at 150℃; for 4.0h;	Preparation 77: 2-(Methoxymethyl)phenol A solution of 2-hydoxybenzyl alcohol (5 g, 40 mmol) in methanol (25 mL) was heated in a sealed vessel at 150 C. for 4 hours. The reaction mixture was then concentrated in vacuo and the residue was purified by fractional distillation (90 C./10 mm Hg) to afford the title compound as a colourless liquid in 58% yield, 3.22 g. LRMS APCI m/z 137 [M-H]-

References: [1]Patent: WO2012/74536,2012,A1 .Location in patent: Page/Page column 19.
[2]Patent: US2006/160786,2006,A1 .Location in patent: Page/Page column 37.
[3]Chemical and pharmaceutical bulletin,2002,vol. 50,p. 380 - 383.
[4]Journal of the American Chemical Society,1995,vol. 117,p. 5369 - 5370.
[5]Recueil des Travaux Chimiques des Pays-Bas,1955,vol. 74,p. 1448,1452.
[6]Journal of the Chemical Society. Perkin transactions II,1986,p. 1751 - 1756.
[7]Journal of the American Chemical Society,1988,vol. 110,p. 3829.

2
[ 5635-98-3 ]
[ 27890-67-1 ]

References: [1]Journal of the American Chemical Society,1959,vol. 81,p. 5515.

3
[ 5635-98-3 ]
4-nitro-benzoic acid-(2-methoxymethyl-phenyl ester) [ No CAS ]

References: [1]Chemische Berichte,1953,vol. 86,p. 1058,1061.

4
[ 5635-98-3 ]
3,5-dinitro-benzoic acid-(2-methoxymethyl-phenyl ester) [ No CAS ]

References: [1]Chemicke Listy,1955,vol. 49,p. 1851,1852.
Chem.Abstr.,1956,p. 9328.

5
[ 5635-98-3 ]
[ 100152-08-7 ]

References: [1]Journal of the American Chemical Society,1959,vol. 81,p. 5515.
[2]Journal of the American Chemical Society,1959,vol. 81,p. 5515.

6
[ 62723-78-8 ]
[ 5635-98-3 ]

References: [1]Justus Liebigs Annalen der Chemie,1899,vol. 305,p. 111.

7
[ 56986-14-2 ]
[ 5635-98-3 ]

References: [1]Chemicke Listy,1955,vol. 49,p. 1851,1852.
Chem.Abstr.,1956,p. 9328.

8
[ 67-56-1 ]
[ 10419-28-0 ]
[ 5635-98-3 ]

References: [1]Journal of Organic Chemistry,1978,vol. 43,p. 303 - 310.

9
[ 67-56-1 ]
[ 553-86-6 ]
[ 5635-98-3 ]

References: [1]Journal of the American Chemical Society,1968,vol. 90,p. 5855 - 5861.

10
[ 67-56-1 ]
[ 90-01-7 ]
[ 27890-67-1 ]
[ 5635-98-3 ]
[ 21243-69-6 ]
5-(2-Hydroxy-benzyl)-2-hydroxymethyl-phenol [ No CAS ]
5-(2-Hydroxy-benzyl)-2-methoxymethyl-phenol [ No CAS ]
2-(2-Hydroxy-benzyl)-6-methoxymethyl-phenol [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

11
[ 67-56-1 ]
[ 90-01-7 ]
[ 27890-67-1 ]
[ 5635-98-3 ]
[ 21243-69-6 ]
2-(2-Hydroxy-benzyl)-6-methoxymethyl-phenol [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

12
[ 67-56-1 ]
[ 90-01-7 ]
[ 5635-98-3 ]
[ 21243-69-6 ]
2-(2-Hydroxy-benzyl)-6-methylene-cyclohexa-2,4-dienone [ No CAS ]
5-(2-Hydroxy-benzyl)-2-hydroxymethyl-phenol [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

13
[ 67-56-1 ]
[ 90-01-7 ]
[ 5635-98-3 ]
[ 21243-69-6 ]
2-(2-Hydroxy-benzyl)-6-methylene-cyclohexa-2,4-dienone [ No CAS ]
2-(2-Hydroxy-benzyl)-6-methoxymethyl-phenol [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

14
[ 67-56-1 ]
[ 90-01-7 ]
[ 5635-98-3 ]
[ 21243-69-6 ]
5-(2-Hydroxy-benzyl)-2-hydroxymethyl-phenol [ No CAS ]
2-(2-Hydroxy-benzyl)-6-methoxymethyl-phenol [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.
[2]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

15
[ 67-56-1 ]
[ 90-01-7 ]
[ 5635-98-3 ]
[ 21243-69-6 ]
5-(2-Hydroxy-benzyl)-2-methoxymethyl-phenol [ No CAS ]
2-(2-Hydroxy-benzyl)-6-methoxymethyl-phenol [ No CAS ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

16
[ 67-56-1 ]
[ 27890-67-1 ]
[ 5635-98-3 ]

References: [1]Journal of the Chemical Society. Chemical communications,1987,p. 939 - 941.

17
[ 67-56-1 ]
[ 6161-96-2 ]
[ 5635-98-3 ]

References: [1]Tetrahedron Letters,1989,vol. 30,p. 1939 - 1942.
[2]Tetrahedron Letters,1989,vol. 30,p. 1939 - 1942.

18
[ 90-01-7 ]
[ 5635-98-3 ]
[ 90-02-8 ]

References: [1]Tetrahedron,1990,vol. 46,p. 793 - 802.

19
[ 5635-98-3 ]
[ 80767-12-0 ]
[ 53565-75-6 ]

References: [1]Tetrahedron Letters,1989,vol. 30,p. 1939 - 1942.

20
[ 5635-98-3 ]
[ 90-01-7 ]
[ 930-73-4 ]

References: [1]Journal of Organic Chemistry,1986,vol. 51,p. 4291 - 4294.

21
[ 124-41-4 ]
[ 133682-02-7 ]
[ 5635-98-3 ]
[4,5']Bi[benzo[1,3]dioxolyl]-5,6'-dicarboxylic acid 6'-methyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.

22
[ 124-41-4 ]
[ 133682-05-0 ]
[ 5635-98-3 ]
4,5-dimethoxy-2'-methoxycarbonyl-5',6'-methylenedioxybiphenyl-2-carboxylic acid [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.
[2]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.

23
[ 124-41-4 ]
[ 145914-45-0 ]
[ 5635-98-3 ]
[ 145914-49-4 ]

References: [1]Heterocycles,1993,vol. 36,p. 1867 - 1882.
[2]Heterocycles,1992,vol. 34,p. 2061 - 2064.

24
[ 124-41-4 ]
[ 144222-44-6 ]
[ 5635-98-3 ]
4,6-Dichloro-6'-nitro-biphenyl-2,2'-dicarboxylic acid 2-methyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.
[2]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.

25
[ 124-41-4 ]
[ 153046-41-4 ]
[ 5635-98-3 ]
2-(4,5-Dimethoxy-2-methoxycarbonyl-phenyl)-thiophene-3-carboxylic acid [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1867 - 1882.

26
[ 124-41-4 ]
[ 152941-46-3 ]
[ 5635-98-3 ]
2-(4,5-Dimethoxy-2-methoxycarbonyl-phenyl)-furan-3-carboxylic acid [ No CAS ]

References: [1]Heterocycles,1993,vol. 36,p. 1867 - 1882.

27
[ 124-41-4 ]
[ 152936-41-9 ]
[ 5635-98-3 ]
4,6-Dichloro-biphenyl-2,2'-dicarboxylic acid 2-methyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.
[2]Journal of the Chemical Society. Perkin transactions I,1993,p. 1473 - 1480.

28
[ 144222-47-9 ]
[ 5635-98-3 ]
[ 144222-48-0 ]

References: [1]Tetrahedron Letters,1992,vol. 33,p. 5103 - 5104.

29
[ 90-01-7 ]
[ 74-88-4 ]
[ 5635-98-3 ]

References: [1]Magnetic Resonance in Chemistry,1986,vol. 24,p. 588 - 594.

30
[ 67-56-1 ]
[ 90-01-7 ]
[ 5635-98-3 ]
[ 95-48-7 ]

References: [1]Journal of Organic Chemistry,1999,vol. 64,p. 3012 - 3018.

31
[ 50-00-0 ]
[ 108-95-2 ]
[ 5635-98-3 ]
[ 90-02-8 ]

References: [1]Acta Chemica Scandinavica,1999,vol. 53,p. 258 - 262.

32
[ 67-56-1 ]
[ 89-95-2 ]
[ 5635-98-3 ]