[ CAS No. 13073-29-5 ] {[proInfo.proName]}

Name: 13073-29-5|2-Methyl-6-nitrophenol|98%
Brand: Ambeed
SKU: A100980
Rating: 99 (25 reviews)

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Cat. No.: {[proInfo.prAm]}

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2D 3D

Structure of 13073-29-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13073-29-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13073-29-5 ]

SDS Specification

Alternatived Products of [ 13073-29-5 ]

Product Details of [ 13073-29-5 ]

CAS No. :	13073-29-5	MDL No. :	MFCD00031116
Formula :	C₇H₇NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQDKZPFDOWHRDZ-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	83103
Synonyms :

Calculated chemistry of [ 13073-29-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.25
TPSA :	66.05 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 :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.283 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0399 mg/ml ; 0.00026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.08 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Safety of [ 13073-29-5 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	2446
Hazard Statements:	H301-H315-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13073-29-5 ]

* 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.

Upstream synthesis route of [ 13073-29-5 ]
Downstream synthetic route of [ 13073-29-5 ]

[ 13073-29-5 ] Synthesis Path-Upstream 1~3

1
[ 13073-29-5 ]
[ 17672-22-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With hydrogen In ethanol; ethyl acetate	B. A mixture of 2-methyl-6-nitrophenol (542 mg, 3.54 mmol), 10percent Pd/C (54 mg) in EtOAc/EtOH (5.5 mL/11 mL) was stirred under hydrogen at atmospheric pressure overnight. The mixture was filtered through Celite and the filtrate was concentrated to give 2-amino-6-methylphenol as a brown solid (373 mg, 85percent).
77%	With sodium dithionite In methanol; water for 2 h; Reflux	An aqueous solution (50 mL) containing Na2S2O4 (40.93 g, 235 mmol) was slowly added to a solution of methanol (50 mL) containing compound 78 (6.0 g, 39 mmol)The reaction mixture was refluxed and stirred for 2 hours.After cooling at room temperature, the resulting solid was filtered off and the filtrate was concentrated under reduced pressure,EtOAc and water were added, the EtOAc layer was dried over Na2SO4, filtered under reduced pressure, and the filtrate was concentrated under reduced pressure to obtain Compound 79.

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 23, p. 11734 - 11743
[2] Patent: WO2008/110793, 2008, A1, . Location in patent: Page/Page column 104
[3] Patent: KR2018/117068, 2018, A, . Location in patent: Paragraph 0084; 0625; 0628; 0634; 0635
[4] Journal of Medicinal Chemistry, 2011, vol. 54, # 23, p. 7974 - 7985
[5] Journal of the American Chemical Society, 2005, vol. 127, # 30, p. 10545 - 10559
[6] Patent: US2002/156081, 2002, A1,
[7] Patent: US6921763, 2005, B2,
[8] Chemische Berichte, 1881, vol. 14, p. 572
[9] Journal of the American Chemical Society, 1930, vol. 52, p. 3978,3982
[10] Gazzetta Chimica Italiana, 1969, vol. 99, p. 1095 - 1106
[11] Journal of Medicinal Chemistry, 1998, vol. 41, # 16, p. 3015 - 3021
[12] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 10, p. 3515 - 3523
[13] Journal of the American Chemical Society, 2009, vol. 131, # 42, p. 15118 - 15119

2
[ 7664-93-9 ]
[ 617-09-4 ]
[ 7697-37-2 ]
[ 99-53-6 ]
[ 5428-54-6 ]
[ 13073-29-5 ]

Reference： [1] Journal of the Chemical Society, 1943, p. 491,494[2] Journal of the Chemical Society, 1949, p. 1866,1869

3
[ 13073-29-5 ]
[ 5274-70-4 ]

Reference： [1] Yakugaku Zasshi, 1952, vol. 72, p. 878[2] Chem.Abstr., 1953, p. 6413

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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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Yield	Reaction Conditions	Operation in experiment
97%		(4) 2- (2-methyl-6-nitrophenoxy) pyridine 0.5mmol, methyl trifluoromethanesulfonate 0.1ml, was dissolved in 20ml of toluene, under nitrogen in three flasks at 90 reaction for 2 hours. The solvent was removed, 12.5mmol sodium metal was added, 20ml of methanol, under nitrogen and reacted at 80 deg.] C 30min. After completion of the reaction by TLC, ethyl acetate, the extract was dried over anhydrous sodium sulfate to remove the solvent under reduced pressure, by column chromatography chromatography (eluent ratio: petroleum ether to the ethyl acetate volume ratio 6:1 ) afforded 2- (2-methyl-6-nitrophenoxy) pyridine (97% yield).
97%		2- (2-methyl-6-nitrophenoxy) pyridine 0.5 mmol, methyl trifluoromethanesulfonate 0.1ml, was dissolved in 20ml toluene under nitrogen at 90 deg.] C to a three-necked flask for 2 hours.Stripped of solvent, sodium metal 12.5mmol, 20ml of methanol, under a nitrogen atmosphere is reacted with 80 30min.After completion of the reaction by TLC, extracted with ethyl acetate, the extract was dried over anhydrous sodium sulfate and stripped of solvent under reduced pressure, by column chromatography chromatography (eluent ratio: volume ratio of petroleum ether to ethyl acetate 6:1 ) to obtain 2- (2-methyl-6-nitrophenoxy) pyridine (97% yield).

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

Yield	Reaction Conditions	Operation in experiment
85%	With hydrogen;palladium 10% on activated carbon; In ethanol; ethyl acetate;	B. A mixture of 2-methyl-6-nitrophenol (542 mg, 3.54 mmol), 10percent Pd/C (54 mg) in EtOAc/EtOH (5.5 mL/11 mL) was stirred under hydrogen at atmospheric pressure overnight. The mixture was filtered through Celite and the filtrate was concentrated to give 2-amino-6-methylphenol as a brown solid (373 mg, 85percent).
77%	With sodium dithionite; In methanol; water; for 2h;Reflux;	An aqueous solution (50 mL) containing Na2S2O4 (40.93 g, 235 mmol) was slowly added to a solution of methanol (50 mL) containing compound 78 (6.0 g, 39 mmol)The reaction mixture was refluxed and stirred for 2 hours.After cooling at room temperature, the resulting solid was filtered off and the filtrate was concentrated under reduced pressure,EtOAc and water were added, the EtOAc layer was dried over Na2SO4, filtered under reduced pressure, and the filtrate was concentrated under reduced pressure to obtain Compound 79.
8%	In aqueous ammonium acetate; 2-amino-6-chlorophenol; acetonitrile;	a 2-Amino-6-methylphenol 2-Amino-6-methylphenol was prepared from 2-methyl-6-nitrophenol (0.500 g, 3.26 mmol) in a manner similar to that described for 2-amino-6-chlorophenol. The compound was formed as a black solid (0.030g, 8percent). RP-HPLC (25 to 100percent CH3CN in 0.1 N aqueous ammonium acetate over 10 min at 1 mL/min using a Hypersil HS C18, 100 A, 5 mum, 250*4.6 mm column) tr=5.78 min., 86percent; m/z 123 (MH+).

[ CAS No. 13073-29-5 ] {[proInfo.proName]}

Quality Control of [ 13073-29-5 ]

Related Doc. of [ 13073-29-5 ]

Product Details of [ 13073-29-5 ]

Calculated chemistry of [ 13073-29-5 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 13073-29-5 ]

Application In Synthesis of [ 13073-29-5 ]

[ 13073-29-5 ] Synthesis Path-Upstream 1~3

[ 13073-29-5 ] Synthesis Path-Downstream 1~87

Related Functional Groups of [ 13073-29-5 ]

Aryls

Nitroes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 13073-29-5 ]