18299-15-5|4-(Hydroxymethyl)-2-methylphenol| Ambeed

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Quality Control of [ 18299-15-5 ] Purity: 97% SDS Specification

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Product Details of [ 18299-15-5 ]

CAS No. :	18299-15-5
Formula :	C₈H₁₀O₂
M.W :	138.16
SMILES Code :	OC1=CC=C(CO)C=C1C
MDL No. :	MFCD00238619
InChI Key :	HSKGHUJMBLYPDO-UHFFFAOYSA-N
Pubchem ID :	14251856

Safety of [ 18299-15-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 18299-15-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.25
Num. rotatable bonds	1
Num. H-bond acceptors	2.0
Num. H-bond donors	2.0
Molar Refractivity	39.56
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	40.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.71
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	1.05
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.04
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	1.65
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.33

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.74
Solubility	2.54 mg/ml ; 0.0184 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.	-1.49
Solubility	4.47 mg/ml ; 0.0323 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	-2.01
Solubility	1.35 mg/ml ; 0.00977 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	No
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	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.4 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)	1.0

Application In Synthesis of [ 18299-15-5 ]

* 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 [ 18299-15-5 ]

[ 18299-15-5 ] Synthesis Path-Downstream 1~31

1
[ 50-00-0 ]
[ 95-48-7 ]
[ 18299-15-5 ]

References: [1]Journal fur praktische Chemie (Leipzig 1954),1940,vol. <2> 155,p. 317,327, 328.
[2]Patent: DE85588, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 4,p. 95.

2
[ 50-00-0 ]
[ 95-48-7 ]
diluted NaOH-solution [ No CAS ]
[ 18299-15-5 ]

References: [1]Patent: DE85588, .
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 4,p. 95.

3
[ 56-23-5 ]
[ 50-00-0 ]
[ 7732-18-5 ]
[ 95-48-7 ]
[ 22470-99-1 ]
[ 18299-15-5 ]
[ 7451-94-7 ]
[ 6641-13-0 ]

References: [1]Journal fur praktische Chemie (Leipzig 1954),1940,vol. <2> 155,p. 317,327, 328.

5
[ 18299-15-5 ]
[ 105-36-2 ]
[ 637352-50-2 ]

Yield	Reaction Conditions	Operation in experiment
	With caesium carbonate; In acetonitrile; at 5℃; for 3h;	To a solution [OF 4- (HYDROXYMETHYL)-2-METHYLPHENOL] (7.95 [G,] 57 [MMOL)] in dry acetonitrile (300 [ML)] at [5C,] was added cesium carbonate (20.42 g, 62 [MMOL)] and ethyl bromoacetate (6.38 mL, 57 [MMOL).] The resultant mixture was stirred for 3 h at [5C] under nitrogen. The reaction mixture was diluted with water (500 mL), extracted with EtOAc (2 x 750 mL), dried (Na2SO4) and the solvents removed in vacuo to afford the title compound as a yellow oil (12.3 g). ['H] NMR [(400MHZ] ; CDCI3) [5] : 1.3 (3H, t, J 7Hz), 2.3 [(3H,] [S),] 4.26 (2H, q, J [7HZ),] 4.59 (2H, s), 4.64 [(2H,] s), 6.68 (1H, d, J 8.5Hz), 7.12 (1H, dd, J 8.5Hz, 1. [5HZ),] 7.18 (1H, d, J 1. [5HZ),] OH not observed.

References: [1]Patent: WO2004/762,2003,A2 .Location in patent: Page 23-24.

6
[ 15174-69-3 ]
[ 18299-15-5 ]

Yield	Reaction Conditions	Operation in experiment
		To a solution [OF 4-HYDROXY-3-METHYLBENZALDEHYDE (10G,] 73.5 [MMOL)] in dry [CH2CI2] (550 mL) under nitrogen at [5C] was added tetra-N-butylammonium borohydride (20.58 g, 80 [MMOL)] and the resultant mixture stirred for 1.25 h at [5C.] Saturated ammonium chloride solution (30 mL) was added to the reaction mixture and the resultant mixture stirred for 1 h at [5C.] Saturated ammonium chloride solution (60 mL) was added and the reaction mixture extracted with [CH2CI2,] dried [(NA2SO4)] and the solvents removed in vacuo. Purification by flushing through silica (2 x 150 g) eluting with EtOAc afforded the title compound as an oily yellow solid (8.01 g). [1H] NMR (400 MHz; [MEOH-D4)] 8 : 2.19 (3H, s), 4.46 (2H, s), 6.71 [(1H, D,] J 8Hz), 6.99 [(1H,] dd, J 8Hz, 2Hz), 7.06 (1 H, d, J 2Hz), OH not observed.

References: [1]Patent: WO2004/762,2003,A2 .Location in patent: Page 23.

7
[ 79-46-9 ]
[ 18299-15-5 ]
1,1-dimethyl-2-(4-methoxy-3-methylphenyl)ethylamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tetrabutyl ammonium fluoride;	EXAMPLE 68: Preparation of N-(2-Hydroxy-3-phenoxypropyl)-1,1-dimethyl-2-(4-methoxy-3-methylphenyl) ethylamine Hydrochloride, Compound 117 STR68 Using the method of Example 64, supra, 4-hydroxy-3-methylbenzyl alcohol (1.0 g, 7.25 mmol), 2-nitropropane (5 mL), and tetrabutylammonium fluoride (0.38 g, 0.145 mmol) were used to prepare 0.8 g of 1,1-dimethyl-2-(4-methoxy-3-methylphenyl)ethylamine.

References: [1]Patent: US6022894,2000,A .

8
[ 18299-15-5 ]
C₁₁H₁₆O₂ [ No CAS ]
C₁₉H₂₄O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran;Inert atmosphere; Cooling with ice;	Under a nitrogen atmosphere, a compound represented by formula (I-a 9 V 3), formula (I-a 9 c 4) compound represented, triphenylphosphine, tetrahydrofuran was added. Diisopropyl azodicarboxylate is added while stirring on ice. After the usual treatment, then purified by column chromatography, to give a compound of formula (I-a 9 d 5) expressed.

References: [1]Patent: JP2016/193869,2016,A .Location in patent: Paragraph 0145; 0148.

9
[ 18299-15-5 ]
[ 439134-88-0 ]