[ CAS No. 636-93-1 ] {[proInfo.proName]}

Name: 636-93-1|2-Methoxy-5-nitrophenol|98%
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Quality Control of [ 636-93-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 636-93-1 ]

SDS Specification

Alternatived Products of [ 636-93-1 ]

Product Citations

Quinolone-3-amidoalkanol: A New Class of Potent and Broad-Spectrum Antimicrobial Agent

Dube, Phelelisiwe S. ; Angula, Klaudia T. ; Legoabe, Lesetja J. , et al. ACS Omega,2023,8(19):17086-17102. DOI: 10.1021/acsomega.3c01406 PubMed ID: 37214682

Abstract: Herein, we describe 39 novel quinolone compounds bearing a hydrophilic amine chain and varied substituted benzyloxy units. These compounds demonstrate broad-spectrum activities against acid-fast bacterium, Gram-pos. and -neg. bacteria, fungi, and leishmania parasite. Compound 30 maintained antitubercular activity against moxifloxacin-, isoniazid-, and rifampicin-resistant Mycobacterium tuberculosis, while 37 exhibited low micromolar activities (<1 μg/mL) against World Health Organization (WHO) critical pathogens: Cryptococcus neoformans, Acinetobacter baumannii, and Pseudomonas aeruginosa. Compounds in this study are metabolically robust, demonstrating % remnant of >98% after 30 min in the presence of human, rat, and mouse liver microsomes. Several compounds thus reported here are promising leads for the treatment of diseases caused by infectious agents.

Purchased from AmBeed: 403-19-0 ; 636-93-1 ; 5847-59-6 ; 87-13-8 ; 1548-61-4 ; 99-53-6 ; 402-49-3 ; 619-08-9 ; 18880-00-7 ; 111-41-1 ; 619-10-3 ; 766-80-3 ; 140-75-0 ; 823-78-9 ; 622-95-7 ; 402-23-3 ; 141776-91-2 ...More

Product Details of [ 636-93-1 ]

CAS No. :	636-93-1	MDL No. :	MFCD00015561
Formula :	C₇H₇NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXKCTSZYNCDFFG-UHFFFAOYSA-N
M.W :	169.14	Pubchem ID :	69471
Synonyms :

Calculated chemistry of [ 636-93-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.78
TPSA :	75.28 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.81 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.508 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.0 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 636-93-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

Applications of [ 636-93-1 ]

2-Methoxy-5-nitrophenol (CAS: 636-93-1) can be used in the preparation of Bosutinib (SKI-606) (CAS: 380843-75-4). Bosutinib, a small molecule that inhibits BCR-ABL and src tyrosine kinases, is utilized for treating chronic myelogenous leukemia.

Application In Synthesis of [ 636-93-1 ]

* 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 [ 636-93-1 ]
Downstream synthetic route of [ 636-93-1 ]

[ 636-93-1 ] Synthesis Path-Upstream 1~14

1
[ 4920-79-0 ]
[ 18093-12-4 ]
[ 619-08-9 ]
[ 636-93-1 ]

Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 10, p. 4834 - 4839
[2] Journal of Organic Chemistry, 2008, vol. 73, # 5, p. 1925 - 1934

2
[ 455-93-6 ]
[ 403-19-0 ]
[ 636-93-1 ]
[ 452-11-9 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 5, p. 1925 - 1934

3
[ 636-93-1 ]
[ 3743-23-5 ]

Reference： [1] Journal of the Chemical Society, 1955, p. 3681,3683

4
[ 5197-28-4 ]
[ 636-93-1 ]
[ 17332-12-6 ]
[ 5847-59-6 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 5, p. 1925 - 1934

5
[ 636-93-1 ]
[ 28165-49-3 ]

Reference： [1] Journal of the American Chemical Society, 1948, vol. 70, p. 168,170

6
[ 90-05-1 ]
[ 3251-56-7 ]
[ 636-93-1 ]
[ 20734-71-8 ]
[ 15969-08-1 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1277 - 1279

7
[ 90-05-1 ]
[ 3251-56-7 ]
[ 636-93-1 ]
[ 15969-08-1 ]
[ 107112-04-9 ]

Reference： [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1985, vol. 24, p. 1277 - 1279

8
[ 636-93-1 ]
[ 1687-53-2 ]

Yield	Reaction Conditions	Operation in experiment
76%	With palladium on activated charcoal; hydrogen In methanol at 20℃; for 24 h;	To a solution of commercially available 2-methoxy-5-nitro-phenol: 1-01 a (40 g, 236.5 mmol) in MeOH (300 mL) was added Pd/C (3 g) under Ar. The suspension was degassed under vacuum and purged with H2 several times. The reaction mixture was stirred under H2 (40 psi) at RT for 24h. Then, the mixture was filtered and the filtrate was concentrated to give intermediate I- 16a (25g, 76percent) as a yellow solid. ESI-MS (M+1 ): 140.1 calc. for C7H9NO2: 139.06.

Reference： [1] Patent: WO2015/192981, 2015, A1, . Location in patent: Page/Page column 71-72
[2] Gazzetta Chimica Italiana, 1907, vol. 37 II, p. 372
[3] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1912, vol. <5> 21 II, p. 207
[4] Journal of the American Chemical Society, 1948, vol. 70, p. 168,170
[5] Journal of the Chemical Society, 1951, p. 2426,2429
[6] Gazzetta Chimica Italiana, 1907, vol. 37 II, p. 372
[7] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1912, vol. <5> 21 II, p. 207
[8] Tetrahedron Letters, 2010, vol. 51, # 32, p. 4250 - 4252
[9] Archives of Pharmacal Research, 2015, vol. 38, # 11, p. 1975 - 1982
[10] Journal of Materials Chemistry A, 2017, vol. 5, # 22, p. 10986 - 10997

9
[ 636-93-1 ]
[ 52805-46-6 ]

Reference： [1] Gazzetta Chimica Italiana, 1907, vol. 37 II, p. 372

10
[ 455-93-6 ]
[ 403-19-0 ]
[ 636-93-1 ]
[ 452-11-9 ]

Reference： [1] Journal of Organic Chemistry, 2008, vol. 73, # 5, p. 1925 - 1934

11
[ 636-93-1 ]
[ 854733-39-4 ]

Reference： [1] Journal of the Chemical Society, 1917, vol. 111, p. 913
[2] Journal of the Chemical Society, 1898, vol. 73, p. 687
[3] Tetrahedron Letters, 2008, vol. 49, # 36, p. 5309 - 5311

12
[ 636-93-1 ]
[ 854733-39-4 ]
[ 854733-78-1 ]

Reference： [1] Journal of the American Chemical Society, 1948, vol. 70, p. 168,170

13
[ 636-93-1 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 854733-39-4 ]

Reference： [1] Journal of the Chemical Society, 1917, vol. 111, p. 913

14
[ 636-93-1 ]
[ 205448-31-3 ]

Reference： [1] Patent: CN106749231, 2017, A,

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Isomers

Technical Information

• Acetal Formation • Acidity of Phenols • Alkyl Halide Occurrence • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Chan-Lam Coupling Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Decomposition of Arenediazonium Salts to Give Phenols • Deprotonation of Methylbenzene • Diazo Coupling • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Halogenation of Phenols • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Kolbe-Schmitt Reaction • Nitration of Benzene • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Sulfonation of Benzene • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Vilsmeier-Haack Reaction

Historical Records

Pharmaceutical Intermediates of
[ 636-93-1 ]

Bosutinib Intermediates

[ 98446-49-2 ]

2,4-Dichloro-5-methoxyaniline

[ 380844-49-5 ]

7-(3-Chloropropoxy)-4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carbonitrile

[ 87-13-8 ]

Diethyl 2-(ethoxymethylene)malonate

[ 94-05-3 ]

Ethyl (ethoxymethylene)cyanoacetate

[ 846023-24-3 ]

2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide

Vandetanib Related Intermediates

[ 123855-51-6 ]

tert-Butyl 4-(hydroxymethyl)piperidine-1-carboxylate

[ 166815-96-9 ]

tert-Butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate

[ 162364-72-9 ]

7-(Benzyloxy)-4-chloro-6-methoxyquinazoline

[ 121-34-6 ]

4-Hydroxy-3-methoxybenzoic acid

[ 3943-74-6 ]

Methyl 4-hydroxy-3-methoxybenzoate

Related Functional Groups of
[ 636-93-1 ]

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Yield	Reaction Conditions	Operation in experiment
99%	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 72h;	To a solution of 2-methoxy-5-nitrophenol (10 g) in DMF (45 ML) at room temperature were added K2CO3 (23 g) and 1- (2-chloroethyl) piperidin hydrochloride (12 g). The suspension was stirred at room temperature for 3 days. The suspension was diluted with water and twice extracted with EtOAc: EUT20 1: 2, the combined organic phases were washed with brine, concentrated to DRYNESS IN VACUO, to obtain the title product as a brown oil (99%). NMR ('H, CDCl3) : 8 7.85 (dd, 1H), 7.75 (d, 1H), 6.90 (d, 1H), 4.20 (t, 2H), 3.90 (s, 3H), 2.80 (t, 2H), 2.45-2. 60 (m, 4H), 1.55-1. 65 (m, 4H) (m, 4H), 1.35-1. 50 (m, 2H). MS (M/Z) : 281 [MH] +.
99%	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 72h;	To a solution of 2-methoxy-5-nitrophenol (10 g) in DMF (45 mi) at room temperature were added K2CO3 (23 g) and 1- (2-chloroethyl) piperidin hydrochloride (12 g). The suspension was stirred at room temperature for 3 days. The suspension was diluted with water and twice extracted with EtOAc: ET20 1: 2, the combined organic phases were washed with brine, concentrated to dryness in vacuo, to obtain the title product as a brown oil (99%). NMR ('H, CECI3) : 8 7.85 (dd, 1H), 7.75 (d, 1H), 6.90 (d, 1H), 4.20 (t, 2H), 3.90 (s, 3H), 2.80 (t, 2H), 2.45-2. 60 (m, 4H), 1.55-1. 65 (m, 4H) (m, 4H), 1.35-1. 50 (m, 2H). MS (M/Z) : 281 [MH] +.
	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 24h;	To a solution of 2-methoxy-5-nitrophenof (1.5 g, 8.87 mmol) in DMF (18 ml) at room temperature were added K2C03 (2.70 g, 19.52 mmol) and (1- (2- chloroethyl) piperidin hydrochloride) (1.79 g, 9. 75 mmol). The suspension was stirred at room temperature for 24 hours. The suspension was diluted with water (20 ml) and extract with EtOAc (2x20 ml), the combined organic phases were dried over Na2SO4, filtered and concentrated to dryness in vacuo, to obtain the title product as a yellow oil. NMR ('H, CDCl3) : 8 7.85 (dd, 1H), 7.75 (d, 1H), 6.90 (d, 1H), 4.20 (t, 2H), 3.90 (s, 3H), 2.80 (t, 2H), 2.45-2. 60 (m, 4H), 1.55-1. 65 (m, 4H) (m, 4H), 1.35-1. 50 (m, 2H). MS (m/z) : 281 [MH] +.

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 636-93-1 ] {[proInfo.proName]}

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[ 636-93-1 ] Synthesis Path-Upstream 1~14

[ 636-93-1 ] Synthesis Path-Downstream 1~109

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Nitroes

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[ 636-93-1 ]

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