57772-50-6|(2-Amino-3-methylphenyl)methanol| Ambeed

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Quality Control of [ 57772-50-6 ] Purity: 95% SDS Specification

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Product Details of [ 57772-50-6 ]

CAS No. :	57772-50-6
Formula :	C₈H₁₁NO
M.W :	137.18
SMILES Code :	OCC1=CC=CC(C)=C1N
MDL No. :	MFCD00075027
InChI Key :	FWTCWZZOKOBJIR-UHFFFAOYSA-N
Pubchem ID :	577176

Safety of [ 57772-50-6 ]

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

Computational Chemistry of [ 57772-50-6 ] 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	1.0
Num. H-bond donors	2.0
Molar Refractivity	41.94
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	46.25 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.62
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	1.27
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.93
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	1.42
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.29

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.87
Solubility	1.86 mg/ml ; 0.0135 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.	-1.84
Solubility	1.98 mg/ml ; 0.0144 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	-2.23
Solubility	0.817 mg/ml ; 0.00596 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	Yes
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.24 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	1.0 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 [ 57772-50-6 ]

* 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 [ 57772-50-6 ]

[ 57772-50-6 ] Synthesis Path-Downstream 1~35

1
[ 57772-50-6 ]
[ 541-88-8 ]
[ 64585-19-9 ]

References: [1]Journal of Pharmaceutical Sciences,1977,vol. 66,p. 1180 - 1190.

2
[ 57772-50-6 ]
[ 84902-24-9 ]

Yield	Reaction Conditions	Operation in experiment
87%	With manganese(IV) oxide; In dichloromethane; at 20℃; for 23h;Inert atmosphere;	General procedure: To a solution of 1a (1.2 g, 7.61 mmol) in CH2Cl2 (20 mL) was added MnO2 (2.6 g, 30.1 mmol) and stirred at rt under an Ar atmosphere. After 23 h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0 g, 85%) as a yellow needle crystal.
	With manganese(IV) oxide; In dichloromethane; at 20℃; for 18h;	General procedure: To a solution of 2-aminobenzyl alcohol (1.0 mmol, 1.00 equiv) and MnO2 (3.0 equiv.) in dry CH2Cl2 (20 mL) were stirred for 18 h at room temperature. The completion of reaction was monitored by TLC analysis. After the completion of reaction solvent was evaporated under reduced pressure at 40C and taken up for next step without any purification. 50 mL of methanol was added to same round bottom flask and corresponding aryl amines (1.0 equiv.), isocyanides (1.0 equiv.) and pTSA (15 mol%) added sequentially and the reaction mixture was stirred at room temperature for 12-15h. After the completion of reaction (monitored by TLC), the solvent of reaction mixture was evaporated under reduced pressure at 45oC to afford a black residue which was purified by column chromatography on silica gel (230-400 mesh) by eluting with gradient solution of hexane/EtOAc to get pure compound.

References: [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 5810 - 5831.
[2]Australian Journal of Chemistry,1982,vol. 35,p. 2435 - 2443.
[3]Chemical Communications,2016,vol. 52,p. 5761 - 5764.
[4]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 42 - 46.
[5]Organic and Biomolecular Chemistry,2016,vol. 14,p. 8966 - 8970.
[6]Tetrahedron Letters,2017,vol. 58,p. 1202 - 1206.
[7]Organic and Biomolecular Chemistry,2019,vol. 17,p. 5099 - 5105.
[8]Organic Letters,2019,vol. 21,p. 7143 - 7148.

3
[ 57772-50-6 ]
[ 113302-84-4 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 2055 - 2066.
[2]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 98 - 111.

4
[ 57772-50-6 ]
[ 625095-59-2 ]
N,N-diethyl-N'-{9-[2-(8-methyl-2-oxo-1,4-dihydro-2H-2λ⁵-benzo[d][1,3,2]oxazaphosphinin-2-ylmethoxy)-ethyl]-9H-purin-6-yl}-formamidine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 8079 - 8086.

5
[ 57772-50-6 ]
[ 98-59-9 ]
[ 895578-40-2 ]

Yield	Reaction Conditions	Operation in experiment
85%	With pyridine; In dichloromethane; for 12h;Inert atmosphere; Reflux;	General procedure: The 2-aminobenzylalcohol 4a (12.3 g, 0.10 mol) was dissolved in 60 mL dichloromethane, and pyridine (10 mL, 0.13 mol) was added to the solution. Then 4-methylbenzene-1-sulfonyl chloride (22.9 g, 0.12 mol) was added and the solution was refluxed for 12 h. The solution was allowed to cool to room temperature and washed with dilute hydrochloric acid (50 mL, 1 mol/L), brine (3×50 mL) and dried over Na2SO4. After removal of the solvent, the residue was crystallized from CH2Cl2/toluene to give the intermediate 5a (24.4 g, 88% yield).
	With pyridine; In dichloromethane; at 20℃;	General procedure: A solution of 4-toluene sulfonyl chloride (4.58 g, 1.2 equiv) or methanesulfonyl chloride (1.9 mL, 1.2 equiv) and pyridine (2 mL, 1.3 equiv) in 20 mL CH2Cl2 was added slowly to the solution of compound 11 (0.02 mol) in 40 mL CH2Cl2. The mixture was stirred overnight at room temperature. Then 30 mL diluted HCl solution was added to the reaction mixture, the organic layer was separated using separating funnel. Subequently, the aqueous phase was extracted with 15 mL CH2Cl2 three times, the combined organic layers were washed separately with saturated NaHCO3 (30 mL) and saturated NaCl (30 mL) three times. The organic layer was dried over Na2SO4, filtered and evaporated under reduced pressure. The residue was purified by column chromatography using petroleum ether/EtOAc = 1/1 to give the product 12.

References: [1]Tetrahedron,2011,vol. 67,p. 1501 - 1505.
[2]Organic Letters,2006,vol. 8,p. 2257 - 2260.
[3]Journal of Organic Chemistry,2016,vol. 81,p. 9046 - 9074.
[4]Tetrahedron Letters,2010,vol. 51,p. 5124 - 5126.
[5]Tetrahedron,2014,vol. 70,p. 5114 - 5121.
[6]Chemical Communications,2017,vol. 53,p. 216 - 219.
[7]Tetrahedron,2017,vol. 73,p. 1904 - 1910.
[8]Tetrahedron Letters,2017,vol. 58,p. 3795 - 3799.
[9]Organic Letters,2017,vol. 19,p. 5236 - 5239.
[10]Organic Letters,2018,vol. 20,p. 2939 - 2943.
[11]Organic Letters,2018,vol. 20,p. 6506 - 6510.

6
[ 57772-50-6 ]
[ 173152-56-2 ]
C₁₈H₁₇NO₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4708 - 4714.

7
[ 57772-50-6 ]
[ 895578-41-3 ]

References: [1]Organic Letters,2006,vol. 8,p. 2257 - 2260.
[2]Tetrahedron,2011,vol. 67,p. 1501 - 1505.
[3]Tetrahedron,2017,vol. 73,p. 1904 - 1910.
[4]Tetrahedron Letters,2017,vol. 58,p. 3795 - 3799.
[5]Organic Letters,2017,vol. 19,p. 5236 - 5239.
[6]Organic Letters,2018,vol. 20,p. 2939 - 2943.

8
[ 57772-50-6 ]
(Z)-N-(2-(but-2-en-1-yl)-6-methylphenyl)-4-methylbenzenesulfonamide [ No CAS ]

References: [1]Organic Letters,2006,vol. 8,p. 2257 - 2260.

9
[ 57772-50-6 ]
(E)-N-(2-(but-2-en-1-yl)-6-methylphenyl)-4-methylbenzenesulfonamide [ No CAS ]

References: [1]Organic Letters,2006,vol. 8,p. 2257 - 2260.

10
[ 57772-50-6 ]
[ 854524-28-0 ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

11
[ 57772-50-6 ]
2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)piperidin-1-yl]-N-phenylacetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

12
[ 57772-50-6 ]
N-(4-chlorophenyl)-2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)piperidin-1-yl]acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

13
[ 57772-50-6 ]
8-methyl-1-piperidin-4-yl-1,4-dihydrobenzo[d][1,3]oxazin-2-one hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.
[2]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

14
[ 57772-50-6 ]
2-{2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

15
[ 57772-50-6 ]
N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)piperidin-1-yl]acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

16
[ 57772-50-6 ]
N-(2-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)piperidin-1-yl]acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

17
[ 57772-50-6 ]
2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)piperidin-1-yl]-N-(9-oxo-9H-fluoren-3-yl)acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

18
[ 57772-50-6 ]
N-(9-ethyl-9H-carbazol-3-yl)-2-[4-(8-methyl-2-oxo-4H-benzo[d][1,3]-oxazin-1-yl)piperidin-1-yl]acetamide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 2080 - 2092.

19
[ 57772-50-6 ]
8-methyl-1-[1-(naphthyl-1-sulfonyl)-piperidine-4-yl]-1,4-dihydro-benzo[d][1,3]oxazine-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

20
[ 57772-50-6 ]
1-[1-(2,5-dimethoxy-benzenesulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

21
[ 57772-50-6 ]
1-[1-(benzo[b]thiophene-3-sulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydrobenzo[d][1,3]oxazin-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

22
[ 57772-50-6 ]
8-methyl-1-[1-(quinolinyl-8-sulfonyl)-piperidine-4-yl]-1,4-dihydro-benzo[d][1,3]oxazine-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

23
[ 57772-50-6 ]
1-[1-(5-bromo-2-methoxy-benzenesulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

24
[ 57772-50-6 ]
1-[1-(5-dimethylamino-naphthyl-1-sulfonyl)-piperidine-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazine-2-one [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 1781 - 1795.

25
[ 57772-50-6 ]
[ 203917-39-9 ]

References: [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1998,p. 547 - 559.

26
[ 57772-50-6 ]
(E)-3-[2-(Hydroxyimino-methyl)-6-methyl-phenylcarbamoyl]-acrylic acid ethyl ester [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1998,p. 547 - 559.

27
[ 57772-50-6 ]
[ 113302-67-3 ]