[ CAS No. 76619-89-1 ] {[proInfo.proName]}

Name: 76619-89-1|3-Amino-5-methylphenol|97%
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SKU: A163197
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Quality Control of [ 76619-89-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 76619-89-1 ]

SDS Specification

Alternatived Products of [ 76619-89-1 ]

Product Details of [ 76619-89-1 ]

CAS No. :	76619-89-1	MDL No. :	MFCD00086326
Formula :	C₇H₉NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCUABBHFJSFKOJ-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	3018667
Synonyms :

Calculated chemistry of [ 76619-89-1 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.84
TPSA :	46.25 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	1.61 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	1.87 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	1.93 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 76619-89-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 76619-89-1 ]

* 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 [ 76619-89-1 ]
Downstream synthetic route of [ 76619-89-1 ]

[ 76619-89-1 ] Synthesis Path-Upstream 1~4

1
[ 504-15-4 ]
[ 76619-89-1 ]

Reference： [1] Tetrahedron Letters, 1993, vol. 34, # 29, p. 4713 - 4716
[2] Monatshefte fuer Chemie, 1952, vol. 83, p. 24,27, 28
[3] Patent: WO2007/36743, 2007, A2, . Location in patent: Page/Page column 23
[4] Patent: WO2010/40989, 2010, A1, . Location in patent: Page/Page column 24-25

2
[ 127818-58-0 ]
[ 76619-89-1 ]

Reference： [1] Zhurnal Obshchei Khimii, 1952, vol. 22, p. 2019; engl. Ausg. S. 2075
[2] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 3374 - 3379[3] Zhurnal Obshchei Khimii, 1960, vol. 30, # 10, p. 3407 - 3412

3
[ 618-85-9 ]
[ 76619-89-1 ]

Reference： [1] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 3374 - 3379[2] Zhurnal Obshchei Khimii, 1960, vol. 30, # 10, p. 3407 - 3412

4
[ 618-61-1 ]
[ 76619-89-1 ]

Reference： [1] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 3374 - 3379[2] Zhurnal Obshchei Khimii, 1960, vol. 30, # 10, p. 3407 - 3412

[ 76619-89-1 ] Synthesis Path-Downstream 1~77

1
[ 504-15-4 ]
[ 76619-89-1 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; ammonium chloride; In water; at 180℃; for 17h;	A mixture of 5-methylbenzene-1 ,3-diol (6.0 g), ammonium chloride (3.0 g), water (9.0 ml_), and ammonium hydroxide (6.8 ml_, 33 % in water) were sealed in a bomb and heated at 1800C for 17 hours. The mixture was cooled to room temperature and the resulting precipitate collected by filtration. Crystallisation from water gave title compound, 1.7 g.1H NMR (DMSO-d6): delta 2.05 (s, 3H), 4.75 (br s, 2H), 5.75-5.80 (m, 3H), 8.70 (s, 1 H).
	With ammonium hydroxide; ammonium chloride; In water; at 180℃; for 17h;	Preparation 1a: 3-amino-5-methylphenolA mixture of 5-methylbenzene-1 ,3-diol (6.0 g), ammonium chloride5 (3.0 g), water (9.0 mL) and ammonium hydroxide (6.8 mL, 33% in water) were sealed in a bomb and heated at 1800C for 17 hours. The mixture was cooled to room temperature and the resulting precipitate collected by filtration.Crystallisation from water gave title compound, 1.7 g. 1H NMR (DMSO-d6): delta 2.05 (s, 3H), 4.75 (br s, 2H), 5.75-5.80 (m, 3H)1 8.70 (s, 1H).

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 4713 - 4716
[2]Monatshefte fur Chemie,1952,vol. 83,p. 24,27, 28
[3]Patent: WO2007/36743,2007,A2 .Location in patent: Page/Page column 23
[4]Patent: WO2010/40989,2010,A1 .Location in patent: Page/Page column 24-25

2
[ 127818-58-0 ]
[ 76619-89-1 ]

Reference： [1]Zhurnal Obshchei Khimii,1952,vol. 22,p. 2019; engl. Ausg. S. 2075
[2]Journal of general chemistry of the USSR,1960,vol. 30,p. 3374 - 3379
Zhurnal Obshchei Khimii,1960,vol. 30,p. 3407 - 3412

3
[ 76619-89-1 ]
2-amino-6-hydroxy-4-methyl-benzoic acid [ No CAS ]

Reference： [1]Zhurnal Obshchei Khimii,1952,vol. 22,p. 2019; engl. Ausg. S. 2075

4
[ 24424-99-5 ]
[ 76619-89-1 ]
[ 161620-93-5 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 6488 - 6491
[2]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 1613 - 1618
[3]Tetrahedron Letters,1993,vol. 34,p. 4713 - 4716

5
[ 76619-89-1 ]
[ 96254-05-6 ]
[ 119004-83-0 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1990,vol. 63,p. 2252 - 2256

6
[ 85-44-9 ]
[ 76619-89-1 ]
[ 161291-74-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 1613 - 1618
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1892 - 1897

7
[ 76619-89-1 ]
[ 766-80-3 ]
3-(3-chloro-benzyloxy)-5-methyl-phenylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1892 - 1897

8
[ 76619-89-1 ]
1-[3-(3-chloro-benzyloxy)-5-methyl-phenyl]-2,5-dimethyl-1<i>H</i>-pyrrole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1892 - 1897

9
[ 76619-89-1 ]
2-[3-(3-chloro-benzyloxy)-5-methyl-phenyl]-isoindole-1,3-dione [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1892 - 1897

10
[ 76619-89-1 ]
[ 159214-15-0 ]